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In a recent paper, we derived a new equation of state (EOS) for dense hydrogen/helium mixtures that covers the temperature–density domain from solar-type stars to brown dwarfs and gaseous planets. This EOS is based on the so-called additive volume law and thus does not take into account the interactions between the hydrogen and helium species. In the present paper, we go beyond these calculations by taking into account H/He interactions, derived from quantum molecular dynamics simulations. These interactions, which eventually lead to H/He phase separation, become important at low temperature and high density, in the domain of brown dwarfs and giant planets. The tables of this new EOS are made publicly available. [ABSTRACT FROM AUTHOR]

This study utilized ion implantation to modify the material properties of silicon carbide (SiC) to mitigate subsurface damage during SiC machining. The paper analyzed the mechanism of hydrogen ion implantation on the machining performance of SiC at the atomic scale. A molecular dynamics model of nanoscale cutting of an ion-implanted SiC workpiece using a non-rigid regular tetrakaidecahedral diamond abrasive grain was established. The study investigated the effects of ion implantation on crystal structure phase transformation, dislocation nucleation, and defect structure evolution. Results showed ion implantation modification decreased the extension depth of amorphous structures in the subsurface layer, thereby enhancing the surface and subsurface integrity of the SiC workpiece. Additionally, dislocation extension length and volume within the lattice structure were lower in the ion-implanted workpiece compared to non-implanted ones. Phase transformation, compressive pressure, and cutting stress of the lattice in the shear region per unit volume were lower in the ion-implanted workpiece than the non-implanted one. Taking the diamond abrasive grain as the research subject, the mechanism of grain wear under ion implantation was explored. Grain expansion, compression, and atomic volumetric strain wear rate were higher in the non-implanted workpiece versus implanted ones. Under shear extrusion of the SiC workpiece, dangling bonds of atoms in the diamond grain were unstable, resulting in graphitization of the diamond structure at elevated temperatures. This study established a solid theoretical and practical foundation for realizing non-destructive machining at the atomic scale, encompassing both theoretical principles and practical applications. [ABSTRACT FROM AUTHOR]

This special issue contains a selection of papers presented at the Micromechanics minisymposium within the 5th Multiscale Materials Modeling (MMM2010) Conference held in Freiburg, Germany, 4-8 October 2010. Being selected from this minisymposium, all papers deal primarily with mechanical properties but sometimes coupled to other physical phenomena. In line with the scope of the MMM conference series, these selected papers reflect the state-of-the-art in a wide range of multiscale simulation techniques including molecular dynamics and dislocation dynamics up to enhanced finite element methods and phase field modeling for continuous solids. A wide variety of materials is addressed, including polymers, nano-structured as well as multiphase metals up to ferroelectric ceramics. Another way of clustering the papers in this issue is by the kind of phenomena being studied: plasticity or fracture. The first six papers deal with plasticity in crystalline metals and address two central issues: (i) how do the carriers of plastic deformation, i.e. dislocations, interact with other elements of the microstructure, and (ii) what are the origins of plasticity size effects? The papers by Brandl et al and by Shi et al not only show the importance of grain boundaries and other interfaces, but the latter is also one of the first studies where dislocation motion is coupled to phase transitions in parts of the microstructure. These papers, but even more so the single crystal studies by Senger et al, also highlight the importance of the initial dislocation structure. Hudzinskyy and Lyulin show that a similar dependence of the initial structure in amorphous polymers is responsible for its peculiar inelastic response. The innovative method to simulate damage-induced localization presented by Coenen et al forms a bridge to the fracture studies that close this issue. Both these papers continue on the theme of microstructural effects, while the last one by Ambollahi et al closes the loop to the first paper by addressing the coupling between mechanics and other physical properties. We hope that the reader will appreciate the breadth of issues and the state-of-the-art methods that are currently being used in micromechanics all over the world. May this issue serve as a source of inspiration! [ABSTRACT FROM AUTHOR]

Shear-thinning fluids have been widely used in microfluidic systems, but their internal flow mechanism is still unclear. Therefore, in this paper, molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel. We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers. The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids. The velocity profile resembles a top-hat shape, intensifying as the fluid's power law index decreases. The interaction energy between the wall and the fluid decreases gradually with increasing velocity, and a high concentration of non-Newtonian fluid reaches a plateau sooner. Moreover, the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional. By analyzing the radial distribution function, we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity. This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective. [ABSTRACT FROM AUTHOR]

This paper focuses on the problem of missing parameters in the Reax force field containing S and F elements. First, density functional theory was used to scan SF6 and low-fluoride sulfide molecules to obtain the basic dataset for the Reax force field. The Monte Carlo method was then used to perform fitting optimization and quality verification of the established force field. Based on the established force field, molecular dynamics studies were carried out on the over-thermal decomposition of a SF6 gas-insulating medium, and infrared spectra were obtained, describing the vibration characteristics of SF6 and low-fluoride sulfide molecules. According to the vibration modes revealed by the infrared spectra, a potential-energy surface scan was performed. This paper focuses on the analysis of the total energy, potential energy and kinetic energy of SF6 and low-fluoride sulfide molecules moving at different temperatures. The results show that the energy error of the established force field is about 10% when describing the bonding and breaking processes of SF6, SF5, SF4, SF3 and SF2 molecules, which verifies the reliability of the reactive force field method when used to describe molecular behavior. The research work detailed in this paper lays the foundation for the next systematic study of the microscopic physical mechanisms of SF6 over-thermal decomposition. [ABSTRACT FROM AUTHOR]

This paper proposes a Whipple structure to enhance the impact resistance of graphene/aluminum alloy composites by varying the interlayer spacing between graphene and aluminum alloy. The increased interlayer spacing provides more deformation space for the graphene to absorb more deformation energy, and enables the formation of a debris cloud from the bullet fragments and graphene fragments, significantly reducing the impact energy per unit area of the next material. The impact limit serves as a critical metric for assessing the impact resistance of the Whipple structure. Based on molecular dynamics simulations, we developed a machine learning model to predict the protection of aluminum alloy, and quickly determined the impact limits of velocity, bullet radius, and interlayer spacing by using the machine learning model. An empirical equation for the impact limit of interlayer spacing was established. The results showed that non-zero interlayer spacing can significantly improve the impact resistance of the hybrid structure; to fully exploit the superior impact resistance of this Whipple structure, the number of graphene layers should be at least 3. Furthermore, at high impact velocities and large bullet radii, the impact limit of the interlayer spacing exhibits a substantial correlation with the number of graphene layers. These results provide valuable information for the design of the impact resistance of the graphene/aluminum alloy composites. [ABSTRACT FROM AUTHOR]

Aramid fiber (AF)-reinforced epoxy (EP) resin composite materials are widely used in the application of insulation rod-reinforced components, but the adhesion performance between AFs and EP resin is poor, which easily leads to interfacial defects and even gradually develops into breakdown, flashover, and other faults. In this study, a simple, environmentally friendly, diverse, and highly designable layer-by-layer self-assembly modification method was adopted to assemble aramid nanofibers/SiO2 onto the surface of AFs. The modified AFs were then used to produce composite materials with EP resin. By testing the interface breakdown, flashover, and leakage current of the AF/EP resin composite materials, the influence mechanism of AF surface modification on the material interface insulation performance was studied. The results show that the insulation performance of the modified composite material first increases and then decreases with the increase in the number of assembled layers, with the maximum increase in breakdown voltage being 93.56% and the maximum increase in flashover voltage being 30.91%. [ABSTRACT FROM AUTHOR]

Many experiments have shown that carbon nanotube-coated (CNT-coated) graphene foam (CCGF) has specific mechanical properties, which further expand the application of graphene foam materials in many advanced fields. To reveal the microscopic deformation mechanism of CCGF under uniaxial compression and the main factors affecting their mechanical properties, numerical experiments based on the coarse-grained molecular dynamics method are systematically carried out in this paper. It is found that the relative stiffness of CNTs and graphene flakes seriously affects the microscopic deformation mechanism and strain distribution in CCGFs. The bar reinforcing mechanism will dominate the microstructural deformation in CCGFs composed of relatively soft graphene flakes, while the microstructural deformation in those composed of stiff graphene flakes will be dominated by the mechanical locking mechanism. The effects of CNT fraction, distribution of CNTs on graphene flakes, the thickness of graphene flakes, and the adhesion strength between CNTs and graphene flakes on the initial and intermediate moduli of foam materials are further studied in detail. The results of this paper should be helpful for a deep understanding of the mechanical properties of CCGF materials and the optimization design of microstructures in advanced graphene-based composites. [ABSTRACT FROM AUTHOR]

In this study we report a computational approach towards multiscale architected materials analysis and design. A particular challenge in modeling and simulation of materials, and especially the development of hierarchical design approaches, has been to identify ways by which complex multi-level material structures can be effectively modeled. One way to achieve this is to use coarse-graining approaches, where physical relationships can be effectively described with reduced dimensionality. In this paper we report an integrated deep neural network architecture that first learns coarse-grained representations of complex hierarchical microstructure data via a discrete variational autoencoder and then utilizes an attention-based diffusion model solve both forward and inverse problems, including a capacity to solve degenerate design problems. As an application, we demonstrate the method in the analysis and design of hierarchical highly porous metamaterials within the context of nonlinear stress–strain responses to compressive deformation. We validate the mechanical behavior and mechanisms of deformation using embedded-atom molecular dynamics simulations carried out for copper and nickel, showing good agreement with the design objectives. [ABSTRACT FROM AUTHOR]

Partial over-thermal fault (POF) may occur during the operation of SF6 gas insulated equipment, which will cause SF6 to decompose and threaten the safety of equipment and stable operation of power grid. The decomposition of SF6 is closely related to the residual O2 inside the equipment. The decomposition mechanism of SF6 under the action of O2 needs to be studied in depth but there is still a lack of a force field to describe it. This paper first establishes a reactive force field (ReaxFF) that can describe the microscopic reaction process of SF6 and O2 coexisting systems. Using the force field, a series of molecular dynamics (MD) simulations are performed to explore the effect of O2 on the over-thermal decomposition of SF6. First, the main chemical reactions affecting the formation of the characteristic products were obtained. Second, the decomposition process of SF6 and O2 with different proportions is studied, and the kinetic process of reactions are observed, which simulates the changes in quantity of the major products including SOF4, SOF3, SOF2, SO2F2, SOF and SO2. In addition, transition state theory is used to study the changes in energy and molecular structure during the reaction. Synthesizing the simulation results, the mechanism of O2 on the over-thermal decomposition of SF6 is analysed. This work advances our understanding of the mechanism of over-thermal failure of gas insulated equipment. [ABSTRACT FROM AUTHOR]

Nanowrinkles (i.e. the buckled nanoribbons) are widely observed in nano-devices assembled by two-dimensional (2D) materials. The existence of nanowrinkles significantly affects the physical (such as mechanical, electrical and thermal) properties of 2D materials, and thus further, impedes the applications of those devices. In this paper, we take the nanowrinkle formed in a monolayer graphene as a model system to study its deformation behaviours, especially the configuration evolution and the snap-through buckling instabilities, when subjected to the out-of-plane compression. By performing molecular dynamics simulation, the graphene nanowrinkles with or without self-adhesion (which are notated as ‘clipped’ state or ‘bump’ state, respectively) are obtained depending on the geometric size and the applied axial compressive pre-strain. The elastica theory is employed to quantify the shape of ‘bump’ nanowrinkles, as well as the critical condition of the transition between ‘clipped’ and ‘bump’ states. By applying out-of-plane compression to the generated graphene nanowrinkle, it flips to an opposite configuration via snap-through buckling. We identify four different buckling modes according to the configuration evolution. An unified phase diagram is constructed to describe those buckling modes. For the cases with negligible van der Waals interaction getting involved in the snap-buckling process, i.e. without self-adhesion, the forceâ€"displacement curves for nanowrinkles with same axial pre-strain but different sizes can be scaled to collapse. Moreover, the critical buckling loads can also be scaled and predicted by the extended elastica theory. Otherwise, for the cases with self-adhesion, which corresponds to the greater axial pre-strain, the van der Waals interaction makes the scaling collapse break down. It is expected that the analysis about the snap-through buckling of graphene nanowrinkles reported in this work will advance the understanding of the mechanical behaviours of wrinkled 2D materials and promote the design of functional nanodevices, such as nanomechanical resonators and capacitors. [ABSTRACT FROM AUTHOR]

In this paper, the thermal diffusion behavior of Fe/Cu/Ni multilayer coatings was investigated by molecular dynamics. The results show that the Fe, Cu, and Ni elements can diffuse each other at 1250 K. Meanwhile, the intrinsic diffusion coefficients and interdiffusion coefficients of the Fe, Cu, and Ni were calculated. Besides, the diffusion mechanism for high melting-point elements of Fe and Ni at 1250 K was analyzed in the paper. According to the simulation result, the Fe and Ni lattices were disturbed by the active Cu particles. Fe and Ni particles at higher energies may move out of their original positions and migrate into the Cu lattice randomly. Thus, the Fe and Ni elements were involved in the thermal diffusion. This can be confirmed by the decrease of the peak and the disappearance of the secondary peak in the radial distribution function curves. However, the position of the curve peaks did not change. Thus, the lattice structure was still maintained during the whole diffusion process. The thermal diffusion of the three elements was carried out by particle substitution at the lattice positions. It was a solid phase diffusion process. Furthermore, there was a clear particle diffusion asymmetry at the original interface of the element. It was consistent with the diffusion asymmetry of diffusion-couple experiments. The primary reason for this diffusion asymmetry was the difference in the interaction potential of the three elements. This asymmetry was ultimately reflected in the intrinsic diffusion coefficient and the interdiffusion coefficient of each element. For the Feâ€"Cuâ€"Ni ternary system, the largest diffusion coefficient was copper and the smallest was iron at 1250 K. [ABSTRACT FROM AUTHOR]

Two-phase Îł -TiAl/ α 2-Ti3Al lamellar intermetallics have attracted considerable attention because of their excellent strength and plasticity. However, the exact deformation mechanisms remain to be investigated. In this paper, a solidified lamellar Tiâ€"Al alloy with lamellar orientation at 0°, 17°, and 73° with respect to the loading direction was stretched by utilizing molecular dynamics (MD) simulations. The results show that the mechanical properties of the sample are considerably influenced by solidified defects and tensile directions. The structure deformation and fracture were primarily attributed to an intrinsic stacking fault (ISF) accompanied by the nucleated Shockley dislocation, and the adjacent extrinsic stacking fault (ESF) and ISF formed by solidification tend to form large HCP structures during the tensile process loading at 73°. Moreover, cleavage cracking easily occurs on the Îł / α 2 interface under tensile deformation. The fracture loading mechanism at 17° is grain boundary slide whereas, at 73° and 0°, the dislocation piles up to form a dislocation junction. [ABSTRACT FROM AUTHOR]

Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum hydrodynamics, we introduce a regularized nuclear Bohm potential admitting solutions comprising a train of δ -functions which provide a finite-dimensional sampling of the hydrodynamic flow paths. The bohmion method inherits all the basic conservation laws from its underlying variational structure and captures electronic decoherence. After reviewing the general theory, the method is applied to the well-known Tully models, which are used here as benchmark problems. In the present case of study, we show that the new method accurately reproduces both electronic decoherence and nuclear population dynamics. [ABSTRACT FROM AUTHOR]

Penta-graphene (PG) is a new theoretical two-dimensional metastable carbon allotrope composed entirely of carbon pentagons. In this paper, molecular dynamics simulations are performed to investigate the effects of the hydrogenation on the tensile and shear mechanical properties, together with the failure mechanism of PG with vacancy defects. The results show that hydrogenation can effectively tune the mechanical properties and failure mechanism of PG with vacancy defects. The defective PG (DPG) with low hydrogenation coverages exhibits obvious plastic deformation features under tensile and shear loading, and pentagon-to-polygon structural transformation is observed, while complete hydrogenation can change the failure mechanism of DPG from plastic deformation to brittle fracture. Both the tensile and shear moduli and elastic limit of DPG first decrease dramatically and then increase slowly with the increase of hydrogenation coverage, while tensile and shear strain increases almost monotonically with rising hydrogenation coverage. Complete hydrogenation can result in large enhancement of tensile and shear elastic stress limit and strain. These results may provide an important guideline for effectively tuning the mechanical properties of PG and other two-dimensional nanomaterials. [ABSTRACT FROM AUTHOR]

As a sequel to the previous paper on the calculation of the crystal–melt interface free energy (2021 Materialia 15 100962), here we report the results on the kinetic coefficients using molecular dynamics simulations performed on six fcc metals and four bcc metals with the intention to compare the crystal structural influence. We found that the calculated kinetic coefficients are well described by the model by Broughton, Gilmer and Jackson (1982 Phys. Rev. Lett. 49 1496), and in particular, they exhibit varying degrees of anisotropy. We reveal that the anisotropies are related to the fluctuation of the crystal–melt interfaces, which causes the increase of the actual interface area in melting or solidification. The kinetic coefficients always display asymmetry between the solidification and melting process, and the difference is much more pronounced for the (111) interfaces in fcc metals which have the highest anisotropy. We found that the atomic mechanisms of the kinetic behaviors of these interfaces are closely related to the formation of twin-crystal domains during solidification, which delays the solidification process and consequently causes a decrease in the calculated kinetic coefficients. [ABSTRACT FROM AUTHOR]

We design some graphene superlattice structures with ultra-low thermal conductivity 121 W/mK, which is only 6% of the straight graphene nanoribbons. The thermal conductivity of graphene superlattice nanoribbons (GSNRs) is investigated by using molecular dynamics simulations. It is reported that the thermal conductivity of graphene superlattice nanoribbons is significantly lower than that of the straight graphene nanoribbons (GNRs). Compared with the phonon spectra of straight GNRs, GSNRs have more forbidden bands. The overlap of phonon spectra between two supercells is shrinking. [ABSTRACT FROM AUTHOR]

Impurity agglomeration has a significant influence on shock response of metal materials. In this paper, the mechanism of Ti-clusters in metal Al under shock loading is investigated by non-equilibrium molecular dynamics simulations. Our results show that the Ti-cluster has obvious effects on the dislocation initiation and melting of bulk Al. First, the Ti clusters induces the strain concentrate and leads the dislocations to be initiated from the interface of Ti cluster. Second, dislocation distribution from the Ti-cluster model results in a formation of a grid-like structure, while the dislocation density is reduced compared with that from the perfect Al model. Third, the critical shock velocity of dislocation from the Ti-cluster model is lower than from perfect Al model. Furthermore, it is also found that the temperature near the interface of Ti-cluster is 100 K-150 K higher than in the other areas, which means that Ti-cluster interface melts earlier than the bulk area. [ABSTRACT FROM AUTHOR]

Graphene-based hybrid van der Waals structures have emerged as a new class of materials for novel multifunctional applications. In such a vertically-stacked heterostructure, it is expected that its mechanical strength can be tailored by the orientation of the constituent monolayers relative to each other. In this paper, we explore this hypothesis by investigating the orientation dependence of the mechanical properties of graphene/h-BN heterostructures together with that of graphene and h-BN bilayers. The calculated results simulating the pull-out experiment show a noticeable dependence of the (out-of-plane) transverse mechanical response, which is primarily governed by the interlayer strength, on the stacking configurations. The degree of the dependence is directly related to the nature of the interlayer interactions, which change from covalent to covalent polar in going from graphene bilayer to graphene/BN to BN bilayer. In contrast, molecular dynamics simulations mimicking nanoindentation experiments predict that the in-plane mechanical response, which mainly depends on the intra-layer interactions, shows little or no dependence on the stacking-order. The BN monolayer is predicted to fracture before graphene regardless of the stacking pattern or configuration in the graphene/BN heterostructure, affirming the mechanical robustness of graphene. Thus, the graphene-based hybrid structures retain both stiffness and toughness required for a wide range of optoelectromechanical applications. [ABSTRACT FROM AUTHOR]

In this paper we expand our previous study on phonon thermal rectification (TR) exhibited in a hybrid graphene-carbon nitride system (G−C3N) to investigate the system's behavior under a wider range of temperature differences, between the two employed baths, and the effects of media-interface geometry on the rectification factor. Our simulation results reveal a sigmoid relation between TR and temperature difference, with a sample-size depending upper asymptote occurring at generally large temperature differences. The achieved TR values are significant and go up to around 120% for ΔT = 150 K. Furthermore, the consideration of varying media-interface geometries yields a non-negligible effect on TR and highlights areas for further investigation. Finally, calculations of Kapitza resistance at the G-C3N interface are performed for assisting us in the understanding of interface-geometry effects on TR. [ABSTRACT FROM AUTHOR]

Truncated carbon nanocones (CNCs) can be taken as energy suppliers because of their special structures. In this paper, we demonstrate the stability of truncated CNCs under compression and the escape behavior of a fullerene catapulted from a compressed CNC by molecular dynamics simulations and theoretical models. The strain energy of a CNC and cohesive energy between a fullerene and the CNC (due to their van der Waals interactions) dominate the stability and catapulting capability of the cone, which strongly depend on geometrical parameters (apex angle, top radius and height) of each CNC and axial distances between them. In particular, the additional transverse vibration of buckled CNCs after released plays a significant role in their catapulting abilities and efficiencies. Finally, finite element method and experiments are further performed to validate the escape mechanism. This study should be of great importance to providing a theoretical support for designing novel nanodevices in mico/nanoelectromechanical systems. [ABSTRACT FROM AUTHOR]

Nanoparticle-contained graphene foams have found more and more practical applications in recent years, which desperately requires a deep understanding on basic mechanics of this hybrid material. In this paper, the microscopic deformation mechanism and mechanical properties of such a hybrid material under uniaxial compression, that are inevitably encountered in applications and further affect its functions, are systematically studied by the coarse-grained molecular dynamics simulation method. Two major factors of the size and volume fraction of nanoparticles are considered. It is found that the constitutive relation of nanoparticle filled graphene foam materials consists of three parts: the elastic deformation stage, deformation with inner re-organization and the final compaction stage, which is much similar to the experimental measurement of pristine graphene foam materials. Interestingly, both the initial and intermediate modulus of such a hybrid material is significantly affected by the size and volume fraction of nanoparticles, due to their influences on the microstructural evolution. The experimentally observed 'spacer effect' of such a hybrid material is well re-produced and further found to be particle-size sensitive. With the increase of nanoparticle size, the micro deformation mechanism will change from nanoparticles trapped in the graphene sheet, slipping on the graphene sheet, to aggregation outside the graphene sheet. Beyond a critical relative particle size 0.26, the graphene-sheet-dominated deformation mode changes to be a nanoparticle-dominated one. The final microstructure after compression of the hybrid system converges to two stable configurations of the 'sandwiched' and 'randomly-stacked' one. The results should be helpful not only to understand the micro mechanism of such a hybrid material in different applications, but also to the design of advanced composites and devices based on porous materials mixed with particles. [ABSTRACT FROM AUTHOR]

Most piezotronic nanodevices rely on the piezopotential generated by the bending of their component piezoelectric nanowires (NWs). The mechanical behaviours and piezopotential properties of zinc oxide (ZnO) NWs under lateral bending are investigated in this paper by using a multiscale modelling technique combining first-principles calculations, molecular dynamics simulations and finite-element calculations. Two phase transformation processes are successively found in ZnO NWs by increasing the bending force. As a result, the inner and outer surfaces of bent ZnO NWs transform from the parent wurtzite (WZ) structure to a hexagonal (HX) structure and a body-centred-tetragonal (BCT-4) structure, respectively. Different material properties are found among the WZ, BCT-4, and HX structures, which result in a significant change in the piezopotential distribution in bent ZnO NWs after the phase transformation. Meanwhile, the piezopotential generated in bent ZnO NWs can be enhanced by an order of magnitude due to the phase transformation. Moreover, a significant increase in the electronic band gap is found in the transformed HX structure, which implies that the phase transformation may also affect the piezopotential in bent ZnO NWs by modifying their semiconducting properties especially when the doping level of NWs is large. [ABSTRACT FROM AUTHOR]

The current ramp-up phase for the ITER hybrid scenario is analysed with the CRONOS integrated modelling suite. The simulations presented in this paper show that the heating systems available at ITER allow, within the operational limits, the attainment of a hybrid q profile at the end of the current ramp-up. A reference ramp-up scenario is reached by a combination of NBI, ECCD (UPL) and LHCD. A heating scheme with only NBI and ECCD can also reach the target q profile; however, LHCD can play a crucial role in reducing the flux consumption during the ramp-up phase. The optimum heating scheme depends on the chosen transport model, and on assumptions of parameters like ne peaking, edge Te,i and Zeff . The sensitivity of the current diffusion on parameters that are not easily controlled, shows that development of real-time control is important to reach the target q profile. A first step in that direction has been indicated in this paper. Minimizing resistive flux consumption and optimizing the q profile turn out to be conflicting requirements. A trade-off between these two requirements has to be made. In this paper it is shown that fast current ramp with L-mode current overshoot is at the one extreme, i.e. the optimum q profile at the cost of increased resistive flux consumption, whereas early H-mode transition is at the other extreme. [ABSTRACT FROM AUTHOR]

In this paper, we develop a spin dependent classical trajectory Monte Carlo approach to investigate the spin-tagged collisional ionization process. With the help of anti-symmetrized Gaussian wave packets, an effective interaction potential between the two spin-tagged electrons is derived to mimic the spin associated quantum effect of Pauli exclusion principle. Our model is applied to investigate the spin dependent collisional ionization of e–H system. The results are in good agreement with experimental data, ab initio quantum-mechanical calculations as well as a variety of characteristics of the Wannier theory for near-threshold ionization. In contrast, the popular Fermionic molecular dynamics model overestimates the total ionization cross section as high as ten times and predicts a totally inversed ionization spin asymmetry contrary to experimental results. Further applications of our model to laser-assisted collisional ionization are demonstrated and some interesting results are presented. [ABSTRACT FROM AUTHOR]

The dual-phase amorphous/crystalline nanostructured model proves to be an effective method to improve the plasticity of Mg alloys. The purpose of this paper is to explore an approach to improving the ductility and strength of Mg alloys at the same time. Here, the effect of amorphous phase strength, crystalline phase strength, and amorphous boundary (AB) spacing on the mechanical properties of dual-phase Mg alloys (DPMAs) under tensile loading are investigated by the molecular dynamics simulation method. The results confirm that the strength of DPMA can be significantly improved while its excellent plasticity is maintained by adjusting the strength of the amorphous phase or crystalline phase and optimizing the AB spacing. For the DPMA, when the amorphous phase (or crystalline phase) is strengthened to enhance its strength, the AB spacing should be increased (or reduced) to obtain superior plasticity at the same time. The results also indicate that the DPMA containing high strength amorphous phase exhibits three different deformation modes during plastic deformation with the increase of AB spacing. The research results will present a theoretical basis and early guidance for designing and developing the high-performance dual-phase hexagonal close-packed nanostructured metals. [ABSTRACT FROM AUTHOR]

Silicone rubber is widely used as a kind of thermal interface material (TIM) in electronic devices. However few studies have been carried out on the thermal conductivity mechanism of silicone rubber. This paper investigates the thermal conductivity mechanism by non-equilibrium molecular dynamics (NEMD) in three aspects: chain length, morphology, and temperature. It is found that the effect of chain length on thermal conductivity varies with morphologies. In crystalline state where the chains are aligned, the thermal conductivity increases apparently with the length of the silicone-oxygen chain, the thermal conductivity of 79 nm-long crystalline silicone rubber could reach 1.49 W/(m⋅K). The thermal conductivity of amorphous silicone rubber is less affected by the chain length. The temperature dependence of thermal conductivity of silicone rubbers with different morphologies is trivial. The phonon density of states (DOS) is calculated and analyzed. The results indicate that crystalline silicone rubber with aligned orientation has more low frequency phonons, longer phonon MFP, and shorter conducting path, which contribute to a larger thermal conductivity. [ABSTRACT FROM AUTHOR]

The piezotronic behaviours of wurtzite core–shell nanowires (NWs) are studied in this paper by using a multiscale modelling technique. A difference between piezopotentials obtained from molecular dynamics simulations and finite element calculations indicates that due to the influence of small-scale effects the widely used conventional electromechanical theory is not accurate in describing the piezopotential properties of the present core–shell NWs. Although the residual strains intrinsically existing in core–shell NWs and the structural reconstruction at their surface and interface both account for these small-scale effects, the latter is found to play the dominate role, which makes the material properties of core–shell NWs significantly depend on their geometric size. A novel core-interface-shell-surface model is proposed here to analytically describe the size dependence of the material properties and thus the small-scale effects on the piezopotential of core–shell NWs. Besides possessing a good piezoelectric performance, our density functional theory calculations also show that the core–shell NWs under external loading can retain the semiconducting properties, which confirms the existence of piezotronic effects in them. However, owing to the intrinsic asymmetric Schottky barriers at the source and drain contacts induced by residual piezopotentials in core–shell NWs, the piezotronic effects of core–shell NWs are different to those of their conventional single-component counterparts. The superb piezopotential properties and unique piezotronic behaviours observed in wurtzite core–shell NWs make them good candidates for high performance components in novel piezotronic nanodevices. [ABSTRACT FROM AUTHOR]

Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the cross–sectional widths w ⩽ 2 nm, SiNWs become unstable because of the surface amorphization and also due to the evaporation of a certain fraction of Si atoms. The observed surface (in–)stability is related to a large excess energy Δ of the surface Si atoms with respect to the bulk Si, resulting from the surface atoms being less coordinated and having dangling bonds. We first propose a practically relevant method that uses Δ as a guiding tool to passivate these dangling bonds with hydrogen or oxygen, stabilizing the SiNWs. These passivated SiNWs are used to calculate the thermal conductivity coefficient κ. While the expected trend of κ ∝ w is observed for all SiNWs, surface passivation provides an added flexibility of tuning κ with the surface coverage concentration c of passivated atoms. Indeed, with respect to the bulk κ, passivation of SiNW reduces κ by 75%–80% for c → 50 % and increases it by 50% for the fully passivated samples. Analyzing the phonon band structures via spectral energy density, we discuss separate contributions from the surface and the core to κ. Our results also reveal that surface passivation increases SiNW stiffness, contributing to the tunability in κ. [ABSTRACT FROM AUTHOR]

Here we show a novel approach to characterize the gas transfer behavior of silicon-oxide (SiO x) coatings and explain the underlying dynamics. For this, we investigate the coating on a nm-scale both by measurement and simulation. Positron annihilation spectroscopy (PAS) and quantum mechanical electronic structure-based molecular dynamics simulations are combined to characterize the porous landscape of SiO x coatings. This approach analyses the influence of micropores smaller than 2 nm in diameter on gas permeation which are difficult to study with conventional methods. We lay out the main pore diameter ranges and their associated porosity estimates. An influence of layer growth on pore size and porosity was found, with an increased energy input during layer deposition leading to smaller pore sizes and a reduced porosity. The molecular dynamics simulations quantify the self-diffusion of oxygen and water vapor through those PAS deducted micropore ranges for hydrophilic and hydrophobic systems. The theoretical pore size ranges are fitting to our PAS results and complete them by giving diffusion coefficients. This approach enables detailed analysis of pore morphology on mass transport through thin film coatings and characterization of their barrier or membrane performance. This is a crucial prerequisite for the development of an exhaustive model of pore dominated mass transports in PECVD coatings. [ABSTRACT FROM AUTHOR]

We present a first-principles-based electron-temperature model that can be used in atomistic calculations. The electron–phonon coupling coefficient in the model is derived from the density of states as a function of electron temperature, and the thermal conductivity of tungsten from our model shows significant improvement over the baseline atomistic calculations in which only ion-thermal contribution to the thermal conductivity is available. The correction to the thermal conductivity also changes damage cascades as cascades cool down more rapidly within our model. The mobility of defects is consequently reduced, leaving more residual damage than the predictions without an electron-temperature model. [ABSTRACT FROM AUTHOR]

Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems, are of critical significance in academia as well as in the manufacturing industry. In the present work, the phase stability in an equimolar AlCuFeMn multi-principal-component alloy (MPCA) was predicted using complementary first-principles density functional theory calculations and ab initio molecular dynamics (AIMD) simulations. The temperature evolution of completely disordered, partially ordered, and completely ordered phases was examined based on the Gibbs free energy. Configurational, electronic, vibrational, and lattice mismatch entropies were considered to compute the Gibbs free energy of the competing phases. Additionally, elemental segregation was studied using AIMD. The predicted results at 300 K align well with room-temperature experimental observations using x-ray diffraction and scanning and transmission electron microscopy on a sample prepared using commercially available pure elements. The adopted method could help in predicting plausible phases in other MPCA systems with complex phase stability. [ABSTRACT FROM AUTHOR]

The paper is devoted to atomistic simulation of the self-interstitial migration in HCP Zr. The simulation has been carried out on the basis of three different interatomic potentials taken from the literature. The location of self-interstitial atoms (SIA), that is defined as a crystal lattice site, whose corresponding Wigner–Seitz cell contains two atoms, was traced. Combined method based on molecular dynamics (MD) and kinetic Monte Carlo (KMC) method was proposed for an atomistic simulation of the SIA migration in HCP zirconium. Calculations of SIA diffusion coefficient were performed for temperatures range from 300 to 1000 K by two methods: ‘pure’ MD simulation and a proposed MD-KMC method. Both methods provided close results. At that, proposed combined MD-KMC method required significantly shorter computational time. All three potentials provided SIA with anisotropic diffusion. At a temperature of 800–1000 K, the estimates of the diffusion coefficient values obtained at different potentials were close. At temperatures below 800 K, significant qualitative and quantitative differences were observed between the results obtained at different potentials. For one of the used potentials, the anomalous dependence of the SIA diffusion coefficient in the basal plane on the temperature was observed. [ABSTRACT FROM AUTHOR]

Using the self-consistent-charge density-functional tight-binding method (SCC-DFTB) and extended lagrangian DFTB-based molecular dynamics, we performed in silico studies of the behavior of grapheneâ€"nanotube hybrid structures that are part of a branched 3D carbon network in strong electrical fields. It has been established that strong fields with strength ranging from 5 to 10 V nmâˆ'1 cause oscillating deformations of the atomic framework with a frequency in the range from 1.22 to 1.38 THz. It has been revealed that the oscillation frequency is determined primarily by the topology of the atomic framework of grapheneâ€"nanotube hybrid, while the electric field strength has an effect within 1%â€"2%. A further increase in electric field strength reduces the oscillation frequency to 0.7 THz, which accompanies the partial destruction of the atomic framework. The critical value of the electric field strength when the graphene is detached from the nanotube is ∼20 V nmâˆ'1. [ABSTRACT FROM AUTHOR]

The present state of modeling radio-induced effects at the cellular level does not account for the microscopic inhomogeneity of the nucleus from the non-aqueous contents (i.e. proteins, DNA) by approximating the entire cellular nucleus as a homogenous medium of water. Charged particle track-structure calculations utilizing this approximation are therefore neglecting to account for approximately 30% of the molecular variation within the nucleus. To truly understand what happens when biological matter is irradiated, charged particle track-structure calculations need detailed knowledge of the secondary electron cascade, resulting from interactions with not only the primary biological component—water-–but also the non-aqueous contents, down to very low energies. This paper presents our work on a generic approach for calculating low-energy interaction cross-sections between incident charged particles and individual molecules. The purpose of our work is to develop a self-consistent computational method for predicting molecule-specific interaction cross-sections, such as the component molecules of DNA and proteins (i.e. nucleotides and amino acids), in the very low-energy regime. These results would then be applied in a track-structure code and thereby reduce the homogenous water approximation. The present methodology—inspired by seeking a combination of the accuracy of quantum mechanics and the scalability, robustness, and flexibility of Monte Carlo methods—begins with the calculation of a solution to the many-body Schr�dinger equation and proceeds to use Monte Carlo methods to calculate the perturbations in the internal electron field to determine the interaction processes, such as ionization and excitation. As a test of our model, the approach is applied to a water molecule in the same method as it would be applied to a nucleotide or amino acid and compared with the low-energy cross-sections from the GEANT4-DNA physics package of the Geant4 simulation toolkit for the energy ranges of 7�eV to 1�keV. [ABSTRACT FROM AUTHOR]

Thermal and mechanical properties play a key role in optimizing the performance of nanoelectronic devices. In this study, the lattice thermal conductivity (κ L) and elastic constants of Si nanosheets at different sheet thicknesses were determined using recently developed machine learning interatomic potentials (MLIPs). A Si nanosheet with a minimum thickness of 10 atomic layers was used for model training to predict the properties of sheets with greater thicknesses. The training dataset was efficiently constructed using stochastic sampling of the Born-Oppenheimer potential energy surface. Density functional theory calculations were used to extract the MLIP, which served as the basis for further analysis. The moment tensor potential method was used to obtain the MLIP in this study. The results showed that, at sub-6 nm sheet thickness, the thermal conductivity dropped to ~7% of its bulk value, whereas some stiffness tensor components dropped to ~3% of the bulk values. These findings contribute to the understanding of heat transport and mechanical behavior of ultrathin Si nanosheets, which is crucial for designing and optimizing nanoelectronic devices. The technological implications of the extracted parameters on nanosheet field-effect transistor performance at advanced technology nodes were evaluated using TCAD device simulations. [ABSTRACT FROM AUTHOR]

This research addresses the lack of comprehensive studies utilizing classical molecular dynamics simulations for monolayer group-III monochalcogenide materials. These materials, including GaS, GaSe, and InSe, have shown promise for diverse applications but lack well-defined empirical interatomic potentials in the literature. This study is concentrated on the development of empirical interatomic potential parameters for these materials using the particle swarm optimization method, filling a gap in the literature regarding classical molecular dynamics simulations. The parameters are optimized based on fundamental physical characteristics such as the lattice constants, bond lengths, phonon dispersions, and the equation of state, obtained from first-principles calculations. The developed potential parameters are then employed to predict lattice thermal conductivity through non-equilibrium classical molecular dynamics simulations, providing insights into the thermal transport properties of these materials. [ABSTRACT FROM AUTHOR]

In this article, we report the hydrogen storage capacity of zirconium (Zr) decorated C24 fullerene using state-of-the-art density functional theory simulations. Our study shows that zirconium, like most other transition metals, tends to bind strongly on the C–C bridge of C24 fullerene with a maximum binding energy of −3.64 eV. Each Zr atom decorated over C24 fullerene can adsorb a maximum of 7H2 molecules with an average adsorption energy of −0.51 eV/H2, leading to a gravimetric density of 7.9 wt%, which is higher than the prescribed target of 6.5 wt% set by United States-Department of Energy. There is a charge transfer from Zr to C atoms in C24 fullerene, which is the primary cause of the binding of Zr with C24 fullerene. H2 molecules are adsorbed over Zr sorption sites via Kubas-type interactions, which include charge donation from the filled s orbitals of hydrogen to the vacant 4 d orbital of Zr and subsequent back charge donation to unfilled s * orbital of hydrogen from the filled 4 d orbital of Zr. The structural stability of the Zr + C24 system at a high temperature of 500 K is verified using ab-initio molecular dynamics calculations. The high diffusion energy barrier of Zr (2.33 eV) inhibits clustering between the Zr atoms decorated on the C24 fullerene and ensures the system's practical feasibility as a high-capacity H2 adsorbing system. Therefore, our computational studies confirm that Zr decorated C24 fullerene is stable and can be regarded as a potential candidate for H2 storage systems with optimum adsorption energy range. [ABSTRACT FROM AUTHOR]

With increasing interest in the use of glassy carbon (GC) for a broad range of application areas, the need for developing a fundamental understanding of its mechanical properties has come to the forefront. Furthermore, recent theoretical and modeling works that highlight the synthesis of GC via the pyrolysis of polymer precursors has explored the possibilities of a revisit to the investigation of their mechanical properties at a fundamental level. Although there are isolated reports on the experimental determination of its elastic modulus, insights into the stress-strain behavior of a GC material under tension and compression obtained through simulations, either at the molecular level or for the bulk materials, are missing. This study fills the gap at the molecular level and investigates the mechanical properties of GC using molecular dynamics (MD) simulations, which model the atomistic-level formation and breaking of bonds using bond-order-based reactive force field formulations. The molecular model considered in this simulation has a characteristic 3D cage-like structure of five-, six-, and seven-membered carbon rings and graphitic domains of a flat graphene-like structure. The GC molecular model was subjected to loading under varying strain rates (0.4, 0.6, 1.25, and 2.5 ns−1) and temperatures (300 K – 800 K) in each of the three axes: x, y, and z. The simulations show that the GC nanostructure has distinct stress-strain curves under tension and compression. In tension, MD modeling predicted a mean elastic modulus of 5.71GPa for a single GC nanostructure with some dependency on the strain rate and temperature, whereas, in compression, the elastic modulus was also found to depend on the strain rate and temperature and was predicted to have a mean value of 35 GPa. To validate the simulation results and develop experimental insights into the bulk behavior, mechanical tests were conducted on dog-bone -shaped testing coupons that were subjected to uniaxial tension and loaded until failure. The GC test coupons demonstrated a bulk modulus of 17 ± 2.69 GPa in tension, which compares well with those reported in the literature. However, comparing MD simulation outcomes to those of uniaxial mechanical testing reveals that the bulk modulus of GC in tension found experimentally is higher than the modulus of single GC nanostructures predicted by MD modeling, which inherently underestimates the bulk modulus. With regard to failure modes, the MD simulations predicted failure in tension accompanied by the breaking of carbon rings within the molecular structure. In contrast, the mechanical testing demonstrated that failure modes are dominated by brittle failure planes largely due to the amorphous structure of GC. [ABSTRACT FROM AUTHOR]

Herein, we employ molecular dynamics simulations to decode the friction properties and phonon energy dissipation between black phosphorus layers. The observations reveal the influence of three factors, temperature, velocity, and normal load, on the friction force of monolayer/bilayer black phosphorus. Specifically, friction is negatively correlated with layer thickness and temperature, and positively correlated with velocity and normal load. The change in friction force is further explained in terms of frictional energy dissipation, and supplemented by the height of potential barriers as well as the number of excited phonons. From the phonon spectrum analysis, the phonon number at the contact interface is found to be higher than that at the non-contact interface. This is due to the larger distance of the contact interface atoms deviate from their equilibrium positions, resulting in higher total energy generated by more intense oscillations, and therefore contributes greater to friction. [ABSTRACT FROM AUTHOR]

Engineered hollow nanoparticles have exhibited their potential in nanotechnology applications, but so far the investigation of the deformation mechanisms for these hollow particles during the sintering process has rarely been reported. Hence, a comparative study of both solid and hollow spherical silver nanoparticles with different sizes under different heating rates of laser sintering is conducted systematically in this paper, based on molecular dynamics simulations. An interesting phenomenon is observed where the temperature for fast neck growth shows an inverse trend in all the hollow nanoparticle pairs at an ultrahigh heating rate, which is quite different from that known in the solid particle cases. This finding implies that besides the size and heating rate, the nanoparticle geometry could also play an important role in the sintering process. At a low heating rate, the plastic deformation combined with structural reconfigurations induced by the lattice sliding in the hollow shells is found to be an important mechanism during the heating process. At an ultrahigh heating rate, the transition from fcc crystal directly to disordered structure from both outside and inside surfaces becomes more dominant than the structural reconfiguration with lattice defects, which is facilitated by the introduction of the inner free surfaces in hollow nanoparticles. The entire hollow particle pairs thus show an obvious tendency to coalesce and melt at a lower temperature level than with a low heating rate. [ABSTRACT FROM AUTHOR]

Plasma doping is the candidate for semiconductor doping. Accurate simulation of the doping technology is needed for the advanced integrated circuit manufacturing. In this paper, the plasma doping process simulation is performed by using the localized molecular dynamics method. Models that involve the statistics of the implanted compositions, angles and energies are developed. The effect of the model on simulation results is studied. The simulation results about the doping concentration profile are supported by experimental data. [ABSTRACT FROM AUTHOR]

In biological water channel aquaporins (AQPs), it is believed that the bipolar orientation of the single-file water molecules inside the channel blocks proton permeation but not water transport. In this paper, the water permeation and particularly the water-selective behaviour across a single-walled carbon nanotube (SWNT) with two partial charges adjacent to the wall of the SWNT are studied by molecular dynamics simulations, in which the distance between the two partial charges is varied from 0.14 nm to 0.5 nm and the charges each have a quantity of 0.5 e. The two partial charges are used to mimic the charge distribution of the conserved non-pseudoautosomal (NPA) (asparagine/proline/alanine) regions in AQPs. Compared with across the nanochannel in a system with one +1 e charge, the water permeation across the nanochannel is greatly enhanced in a system with two +0.5 e charges when charges are close to the nanotube, i.e. the two partial charges permit more rapid water diffusion and maintain better bipolar order along the water file when the distance between the two charges and the wall of SWNT is smaller than about 0.05 nm. The bipolar orientation of the single-file water molecules is crucial for the exclusion of proton transfer. These findings may serve as guidelines for the future nanodevices by using charges to transport water and have biological implications because membrane water channels share a similar single-file water chain and positive charged region at centre and provide an insight into why two residues are necessitated in the central region of water channel protein. [ABSTRACT FROM AUTHOR]

Of late, atomically thin two-dimensional zinc-sulfide (2D-ZnS) shows great potential for advanced nanodevices and as a substitute to graphene and transition metal di-chalcogenides owing to its exceptional optical and electronic properties. However, the functional performance of nanodevices significantly depends on the effective heat management of the system. In this paper, we explored the thermal transport properties of 2D-ZnS through molecular dynamics simulations. The impact of length, temperature, and vacancy defects on the thermal properties of 2D-ZnS are systematically investigated. We found that the thermal conductivity (TC) rises monotonically with increasing sheet length, and the bulk TC of ∼30.67 W mK−1 is explored for an infinite length ZnS. Beyond room temperature (300 K), the TC differs from the usual 1/T rule and displays an abnormal, slowly declining behavior. The point vacancy (PV) shows the largest decrease in TC compared to the bi vacancy (BV) defects. We calculated phonon modes for various lengths, temperatures, and vacancies to elucidate the TC variation. Conversely, quantum corrections are used to avoid phonon modes' icing effects on the TC at low temperatures. The obtained phonon density of states (PDOS) shows a softening and shrinking nature with increasing temperature, which is responsible for the anomaly in the TC at high temperatures. Owing to the increase of vacancy concentration, the PDOS peaks exhibit a decrease for both types of defects. Moreover, the variation of the specific heat capacity and entropy with BV and PV signify our findings of 2D-ZnS TC at diverse concentrations along with the different forms of vacancies. The results elucidated in this study will be a guide for efficient heat management of ZnS-based optoelectronic and nano-electronic devices. [ABSTRACT FROM AUTHOR]

Janus monolayers based on transition metal dichalcogenides have garnered significant interest as potential materials for nano electronic device applications due to their exceptional physical and electronic properties. In this study, we investigate the stability of the Janus HfSSe monolayer using ab initio molecular dynamics simulations and analyze the electronic properties in its pristine state. We then examine the impact of adsorbing toxic gas molecules (AsH3, COCl2, NH3, NO2, and SO2) on the monolayer's structure and electronic properties, testing their adsorption on different active sites on top of hafnium, selenium, and sulfur. The sensitivity of the gas molecules is quantified in terms of their adsorption energy, with the highest and lowest energies being observed for SO2 (−0.278 eV) and NO2 (−0.095 eV), respectively. Additionally, we calculate other properties such as recovery time, adsorption height, Bader charge, and charge difference density to determine the sensitivity and selectivity of the toxic gas molecules. Our findings suggest that the Janus HfSSe monolayer has the potential to function as SO2 and COCl2 gas sensor due to its high sensitivity for these two gases. [ABSTRACT FROM AUTHOR]

Graphene nanoribbon woven fabrics (GNWFs) with excellent mechanical properties are promising for ballistic armor materials. The dynamic response of single-layer and bilayer GNWFs under nano-projectile impact at high-speed (4–5 km s−1) is investigated by molecular dynamics simulations. Results show that the woven structure is determined by the bandwidth and gap spacing, which influences the deformation/fracture and motion coupling effects of the crossed nanoribbons and the ballistic performance of GNWF. Owing to the perturbation of the van der Waals (vdW) interface between nanoribbons, the specific penetration energy of GNWFs reaches 16.02 MJ kg−1, which is much higher than that of single-layer graphene (10.80 MJ kg−1) and bilayer graphene (10.07 MJ kg−1). The peculiarities of woven structure minimize the damage of GNWFs, on the one hand, the reversibility of vdW interactions and the entanglement of nanoribbons provide GNWFs a certain self-healing ability. On the other hand, the porous nanostructure of twist-stacked bilayer GNWFs tends to be uniform and dense with the twist angle, which improves the impact resistance. This study provides more understanding of the ballistic properties of GNWFs and the design of nano-fabrics based on two-dimensional materials. [ABSTRACT FROM AUTHOR]

The computational study of the van der Waals hetero (vdW) bilayer GeI2/InTe has been carried out in present study. The isolated monolayer GeI2 and InTe have been studied first and the results were compared to the previous studies. The possible stackings are considered after the vdW interaction correction is applied in the structure relaxation. The vdW hetero bilayer stability has been checked from the phonon dispersion and ab initio Molecular Dynamics calculations. The charge transfer from InTe to GeI2 monolayer. Type-II indirect band gap (1.98, 2.01 eV) is verified by the projected band structure and band alignment calculations. The vdW hetero bilayer is a superior photocatalyst for the pH value up to pH = 0 to 11. The optical properties are calculated from the complex dielectric constant. The absorption coefficient shows the enhance absorption of light in the visible and ultraviolet regions. The vdW hetero bilayer has shown low reflectivity (37%) and a high refractive index (2.80) in the visible region. The enhanced optical properties have shown its possible applications in optoelectronic devices. [ABSTRACT FROM AUTHOR]