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High-entropy alloys have gained widespread concern in response to the increased requirements for future high-temperature structural superalloys. By combining phase-diagram calculations with microhardness, compression behavior measurements at room temperature, and elevated temperature conditions, the very important role of the Cr element on the microstructure and properties is deeply revealed, which provides candidates materials for future high-temperature alloy applications. The increment of Cr favors the regulation of the two-phase fraction and distribution. The thermodynamic calculations illustrate that the density and melting point of the HEAs showed an increasing trend with the increase of the Cr content. The typical worm-like microstructure of the Cr0.6 alloy with a dual BCC structure was detected. Meanwhile, on the one hand, the increment of the Cr elements results in a considerable optimization of the mechanical properties of the alloy in terms of strength and ductility at room temperature. The corresponding compressive strength and plasticity of Cr0.6 alloy at room temperature are 3524 MPa and 43.3%. On the other hand, the high-temperature mechanical properties of the alloy are greatly enhanced. At 1000 °C, the yield strength of the Cr0.6 alloy is about 25 MPa higher than that of the Cr0.4 alloy. The superior mechanical properties are attributed to the pronounced work-hardening response, and the work-hardening behavior of Cr-containing HEAs was systematically analyzed by employing the modified Ludwik model. The higher content of Cr helps the resistance of the local deformation response, improving the nonuniform strain and promoting the balance of strength and ductility of the alloys.

Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in our workflow. One main part is a DFT calculation routine to generate a dataset automatically. This part includes adatom random selection, modeling adsorption structures automatically, and a calculation of adsorption properties. It provides the dataset for the second main part in our workflow, which is a machine learning model. The inputs are atomic characteristics selected by feature engineering, and the network features are optimized by a genetic algorithm. The mean percentage error of our model was below 35%. Our routine is a general DFT calculation accelerating routine, which could be applied to many other problems. An attempt on graphene/magnesium composites design was carried out. Our predicting results match well with the interfacial properties calculated by DFT. This indicated that our routine presents an option for quick-design graphene-reinforced metal matrix composites.

Here, we report a novel topotactic method to grow 2D free-standing perovskite using KNbO3 (KN) as a model system. Perovskite KN with monoclinic phase, distorted by as large as ∼6 degrees compared with orthorhombic KN, is obtained from 2D KNbO2 after oxygen-assisted annealing at relatively low temperature (530 °C). Piezoresponse force microscopy (PFM) measurements confirm that the 2D KN sheets show strong spontaneous polarization (Ps) along [101]pc direction and a weak in-plane polarization, which is consistent with theoretical predictions. Thickness-dependent stripe domains, with increased surface displacement and PFM phase changes, are observed along the monoclinic tilt direction, indicating the preserved strain in KN induces the variation of nanoscale ferroelectric properties. 2D perovskite KN with low symmetry phase stable at room temperature will provide new opportunities in the exploration of nanoscale information storage devices and better understanding of ferroelectric/ferroelastic phenomena in 2D perovskite oxides.

Graphene has become an ideal reinforcement for reinforced metal matrix composites due to its excellent mechanical properties. However, the theory of graphene reinforcement in graphene/aluminum matrix composites is not yet well developed. In this paper, the effect of different temperatures on the mechanical properties of the metal matrix is investigated using a classical molecular dynamics approach, and the effects of the configuration and distribution of graphene in the metal matrix on the mechanical properties of the composites are also described in detail. It is shown that in the case of a monolayer graphene-reinforced aluminum matrix, the simulated stretching process does not break the graphene as the strain increases, but rather, the graphene and the aluminum matrix have a shearing behavior, and thus, the graphene “pulls out" from the aluminum matrix. In the parallel stretching direction, the tensile stress tends to increase with the increase of the graphene area ratio. In the vertical stretching direction, the tensile stress tends to decrease as the percentage of graphene area increases. In the parallel stretching direction, the tensile stress of the system tends to decrease as the angle between graphene and the stretching direction increases. It is important to investigate the effect of a different graphene distribution in the aluminum matrix on the mechanical properties of the composites for the design of high-strength graphene/metal matrix composites.

Precipitation hardening stainless steels have attracted extensive interest due to their distinguished mechanical properties. However, it is necessary to further uncover the internal quantitative relationship from the traditional standpoint based on the statistical perspective. In this review, we summarize the latest research progress on the relationships among the composition, microstructure, and properties of precipitation hardened stainless steels. First, the influence of general chemical composition and its fluctuation on the microstructure and properties of PHSS are elaborated. Then, the microstructure and properties under a typical heat treatment regime are discussed, including the precipitation of B2-NiAl particles, Cu-rich clusters, Ni3Ti precipitates, and other co-existing precipitates in PHSS and the hierarchical microstructural features are presented. Next, the microstructure and properties after the selective laser melting fabricating process which act as an emerging technology compared to conventional manufacturing techniques are also enlightened. Thereafter, the development of multi-scale simulation and machine learning (ML) in material design is illustrated with typical examples and the great concerns in PHSS research are presented, with a focus on the precipitation techniques, effect of composition, and microstructure. Finally, promising directions for future precipitation hardening stainless steel development combined with multi-scale simulation and ML methods are prospected, offering extensive insight into the innovation of novel precipitation hardening stainless steels.

Here, we report a strong room-temperature magnetism in Ni-doped BaNbO3. The tetragonal BaNixNb(1-x)O3-δ nano-powders are prepared by the composite-hydroxide-mediated method. The as-prepared BaNixNb(1-x)O3-δ has a saturation magnetization (Msat) of 2.54 emu/g, a remnant magnetization (Mr) of 0.228 emu/g, and a small coercive field (Hc) of 99.14 Oe at room temperature, presenting as a short-range magnetic order. The Ni-doping leads to an incommensurate valence state of Nb, and the oxidation state of Ni in the matrix is + 2. It brings not only strong local spin polarization to the matrix, but also balances the oxygen defects and gives rise to a more doping content. The strong magnetism originated from the existence of short-range magnetic order and the strong local net spin polarization at the Fermi level (EF), which are proved by the first-principle calculations.

The current design strategies focus on the solidification characteristics to discover new MACs with promising properties in an enormous search space composed of considerable composition combinations in a specific system. In the present study, the associated correlations between alloying elements and solidification interval characteristics are uncovered via machine learning (ML) in the multi-component systems. Given the Fe–Cr–Ni–Al system, testing accuracy value using FNN model in identifying the input and output features is above 89%, and the Cr and Al are the critical elements. With these understanding, FeCrNiAl 0.8 alloy was successfully designed and prepared, and the properties are tested to confirm the reliability of the alloy design strategies. The experimental investigations not only provide strong evidence for the predicted accuracy, but also find superior mechanical properties. The designed FeCrNiAl 0.8 alloy exhibits fracture strength and plastic strain of 2839 MPa and 41%, respectively, accompanied with remarkable work hardening capacity. Beyond that, the extraordinary specific strength make it competitive against virtually known high performance metals and polycrystalline superalloys even in high temperature applications. Our work provides new ideas to search for compositionally complex alloys and is also applicable to assist in developing advanced MACs for engineering applications.

Bridging both the edges and the center of multicomponent space, which have been widely investigated in traditional alloys and high entropy alloys respectively, is significant but difficult in the design of alloys. In this paper, the single-crystal elastic constant model of the quaternary BCC Nb-Ti-V-Zr system across full composition space was established using first principles combined with the CALPHAD model. The accuracy of the model was confirmed by comparing with previous calculations and experiments. Using the fitted model, the alloying effect on stability and polycrystalline elastic properties of the current research system was analyzed. We find that there exists an area where BCC becomes unstable, and all the instability is caused by breaking C11-C12 > 0. And all of the stable Nb-Ti-V-Zr is ductile. In addition, there lies a surface on which the alloys are completely isotropic in elasticity. Furthermore, some alloys promising in some special aspects are predicted, such as gum metal, directional auxetic properties and biomedical application materials.

An as cast high entropy alloy AlCrFeMnNiTi was synthesised to investigate the microstructures and crystal structure. The atomic structure models of this AlCrFeMnNiTi alloy were also built to further investigate the stability and bonding behaviour. It was found that the as cast AlCrFeMnNiTi alloy formed two body centred cubic structures, and typical dendrite and interdendrite microstructures were observed. Two reasonably models based on AlNi and Fe matrix were built to simulate the structures of two phases formed in as cast AlCrFeMnNiTi high entropy alloy. The electron density difference and atomic Mulliken population were also calculated, which revealed the chemical bonding in as cast AlCrFeMnNiTi high entropy alloy. In this study, the probable process of spinodal decomposition in this alloy was also discussed and presented.

The structural, elastic properties, electronic structure and hydrogen storage behavior of TiCrMn with a hexagonal C14 structure were investigated by the first-principles calculations within the frame work of DFT. The calculated lattice constants were consistent with the experimental values, and obtained cohesive energy and formation enthalpy showed TiCrMn is of the structural stability. These results also indicated that Mn atoms would optionally substitute on the Cr sites of TiCr2 phase to form the ternary intermetallic TiCrMn. The five independent elastic constants as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν and anisotropy value A) were calculated, and then the ductility and elastic anisotropy of TiCrMn were discussed in details. Furthermore, the electronic DOS and charge density distribution of TiCrMn were also calculated, which revealed the underlying mechanism of structural stability and chemical bonding. Finally, the binding energy of hydrogen in hydride TiCrMn(H3) was investigated, confirming the better hydrogen storage behavior of C14 Laves phase TiCrMn.

The structural, elastic properties and electronic structure of FeTi and its hydrides, and hydrogen diffusion behavior in FeTi alloy were investigated by the first-principles calculations within the frame work of density functional theory (DFT). The calculated lattice constants for FeTi were in good agreement with the experimental values, and the lattice distortion of hydrides increases with the rise of hydrogen content. The calculation results of formation enthalpy, fusion heat of hydrogen and octahedron interstice size showed that hydrogen atom is more likely to exist in the central site of octahedron with the frame of four Ti atoms and two Fe atoms. The independent elastic constants as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and anisotropy value A) were calculated, and then the ductility and elastic anisotropy of FeTi and its hydrides were discussed in details. In addition, the density of states, electron density difference and population analysis for FeTi and its hydrides were also calculated, which reveals the underlying mechanism of structural stability and chemical bonding. Finally, the activation energy of next nearest neighbor diffusion for H between octahedron interstices in FeTi alloy was calculated to be 2.92 eV, clarifying the atomic mechanism of hydrogen diffusion.

According to the experimental dataset on the as cast high entropy alloys with cubic structure, the relationship between the stability and physical parameters of cubic structure has been investigated from the view of the atomic size difference, mixing enthalpy, electronegativity difference and valence electron concentration in the present work to reveal the stability and structure formation in as cast high entropy alloys. The results indicated that the mixing enthalpy is the effective parameter that can predict the stability of solid solutions in as cast high entropy alloys. The atomic size difference, electronegativity difference and valence electron concentration also play important roles in the formation of body centred cubic and face centred cubic crystals. Moreover, the back propagation artificial neural network was established using data collected from the calculated solid solution physical parameters and the structure characteristic of as cast high entropy alloys, and the structure of alloys...

The multi-component AlCrCuFeMnTi high entropy alloy was prepared using a vacuum arc melting process. Serial annealing processes were subsequently performed at 590 °C, 750 °C, 955 °C and 1 100 °C respectively with a holding time of 4 h at each temperature. The effects of annealing on microstructure, mechanical and electrical properties of as-cast alloy were investigated by using differential thermal analysis (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The experimental results show that two C14 hexagonal structures remain unchanged after annealing the as-cast AlCrCuFeMnTi alloy specimens being heated to 1 100 °C. Both annealed and as-cast microstructures show typical cast-dendrite morphology and similar elemental segregation. The hardness of alloys declines as the annealing temperature increases while the strength of as-cast alloy improves obviously by the annealing treatment. The electrical conductivities of annealed and as-cast alloys are influenced by the distribution of interdendrite regions which is rich in Cu element.

The effects of the addition of 5 mol.% aluminum, copper, silver or gold on the densification, microstructures, mechanical properties and oxidation resistance in thin air of TaC ceramics were investigated. Full density and relatively high flexural strength (up to 738 MPa) were observed in the case of the Au addition after spark plasma sintering at 1700 °C for 5 min under 30 MPa pressure. Due to wetting of the TaC grains by a thin metallic film, the consolidated materials showed enhanced oxidation resistance against thin air.

First-principles calculations were performed to investigate the structural, elastic, electronic and thermal properties of Ni3Nb. The calculated results are agreed well with the available experimental data. The chemical bonding was interpreted by calculating the density of states, electron density distribution and Mulliken analysis. Ni3Nb has a combination of metallic, ionic and covalent bonding properties. Elastic constants were calculated, and the bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of polycrystalline aggregates were derived. The value of B/G is bigger than 1.75 and the material is ductile. Electronic density of states (DOSs) and charge density distribution were also calculated to reveal the underlying mechanism of structural stability and mechanical properties. Moreover, the pressure and temperature dependences of thermal expansion coefficient, bulk modulus, Debye temperature and heat capacity in a wide pressure (0–40 GPa) and temperature (0–1600 K) ranges are presented in this study.

The quenching process of A357 aluminum alloy cylindrical bars with 80 mm diameter and with heights of 40, 80, 120, 160, 200 and 240 mm were investigated by using finite element method (FEM) simulation. Heat transfer coefficient was accurately calculated by using a traditional method of inverse heat transfer. Residual stresses caused by quenching of A357 alloy cylindrical bars are inevitable. Residual stresses reduction through cold stretching process was studied by using FEM simulation. Three numerical examples were used to illustrate the accuracy and efficiency of our method. The results show that this quenching model is able to predict the residual stress with high precision. The influence of some factors (quenching water temperature, aspect ratio of cylindrical bar, pre-stretching ratio and stretching rate) on the residual stress of quenched cylindrical bars after cold stretching was investigated.

The objective of the present work was to establish an accurate thermal-stress mathematical model of the quenching operation for A357 (Al–7Si–0.6Mg) alloy and to investigate the deformation behavior of this alloy. Isothermal compression tests of as-quenched A357 alloy were performed in the temperature range of 350–500 °C and at the strain rate range of 0.001–1 s −1 . Experimental results show that the flow stress of as-quenched A357 alloy decreases with the increase of temperature and the decrease of strain rate. Based on the hyperbolic sine equation, a constitutive equation is a relation between 0.2 pct yield stress and deformation conditions (strain rate and deformation temperature) was established. The corresponding hot deformation activation energy ( Q ) for as-quenched A357 alloy is 252.095 kJ/mol. Under the different small strains (≤0.01), the constitutive equation parameters of as-quenched A357 alloy were calculated. Values of flow stress calculated by constitutive equation were in a very good agreement with experimental results. Therefore, it can be used as an accurate thermal-stress model to solve the problems of quench distortion of parts.

The crystal plasticity finite element method has been adopted to study the plastic deformation behaviour, such as the slip system activation, the number and magnitude of the actived slip system, the rotation character and the macromechanics response of face centred cubic (fcc) single crystal metal during uniaxial tension. Five typical crystalline orientations, including four types of typical fcc texture orientation: Goss orientation, copper orientation, S orientation and brass texture, have been considered, and its effects to plastic deformation have been studied and compared. The results show that the orientation between crystalline and loading direction will influence the slipping character and the macromechanical response: the S crystalline orientation (60, 32 and 65°) has the least number of active slip system (just only 3); the brass texture (35, 45 and 0°) has the smallest magnitude of crystalline lattice rotation; and the brass texture orientation (35, 45 and 0°) has the highest yield stress value.

In order to establish an accurate thermal stress mathematical model of the quenching operation for A357 alloy, isothermal compression tests were performed in the temperature range of 200–500°C and the strain rate range of 0·001–1 s−1 on as quenched A357 (Al–7Si–0·6Mg) alloy. Based on the experimental results, the deformation behaviour of as quenched A357 alloy was investigated in terms of artificial neural network with a back propagation learning algorithm. Using the deformation temperature, strain rate and strain were used as inputs, and flow stress was used as the output in the network. The average absolute relative error between the predicted results that used the back propagation network and the experimental data obtained from compression tests is 2·89%, which indicates that this artificial neural network model is able to predict the flow stress with high precision. Therefore, it can be used as an accurate thermal stress model to solve the problems of quench distortion of parts.

The B2 (FeAl) antisite defects and microstructure evolution during homogenous transformation of Fe–Al alloys are investigated by phase field kinetic model considering long-range elastic interaction energy. The results show that congruent ordering transformation dominates the aging initial stage, and two phase structures of B2 ordered phase and disorder phase are formed. The antisite atom occupation probability which indicates antisite defects decreases during congruent ordering transformation of aging initial stage. With increasing aging time, spinodal decomposition occurs within B2 structure ordered phases, and spinodal decomposition and ordering coexistence microstructures are formed at this stage. At the aging of final stage, the increase of antisite atom occupation probability is attributed to the presence of spinodal decomposition. For Fe–Al alloys with different composition, we find that with increasing Al atom concentration, the AlFe antisite defects increase, and the FeAl antisite defects decrease. In contrast, with the increase of Fe atom contents, the numbers of FeAl antisite defects increase and that of the AlFe antisite defects decrease.

Effect of aging temperature on modulated structures of Co-free 00Ni 12 Cr 5 Mo 3 TiAlV maraging steel was studied. With increasing the aging temperature, the modulated structures become more obvious. When the temperature is lower, the occurrence of spinodal decomposition only can be indicated by a little elongation of diffraction spots. However, when the temperature is higher, the in situ intermetallic precipitates of modulated structures are distributed along 0 1 0 direction (the elastic soft direction). The coherent relationship was kept between matrix and precipitates. The extra high strength and good ductility are mainly attributed to the in situ precipitation strengthening and coherent effect of modulated structures.

Diameter and wall thickness of self-assembled peptide nanotube of cyclo[(-d-Ala-l-Ala)4-] were characterised by molecular simulation. In order to verify the existence of peptide nanotube of cyclo[(-d-Ala-l-Ala)4-], cyclo[(-d-Ala-l-Ala)4-] was firstly synthesised through Fmoc solid-phase synthesis method and then self-assembled in trifluoroacetic acid. Based on the results of experiment, the single nanotube structure was further characterised by molecular dynamics (MD) employing the COMPASS force field. The results indicate that cyclo[(-d-Ala-l-Ala)4-] is self-assembled into nanotube bundles of about 0.5 μm in diameter and 10 μm in length; the inner and outer diameter of the single nanotube is 8.5 and 15.9 A, respectively, and the nanotube wall thickness is 3.3 A.

The structural, electronic and elastic properties of orthorhombic and hexagonal Mo2C were investigated using first principles with a pseudopotential plane-wave method. The results for the formation enthalpy of these compounds indicate that Ortho-Mo2C can form more easily than Hexa-Mo2C. The calculated electronic structure indicates that the bonds of Mo2C have both covalent and metallic properties. The stability of multicomponent carbides (Mo,M)2C (M = Cr, Nb) in both orthorhombic and hexagonal form was also investigated.

To improve the oxidation resistance of Mo Si fused slurry coating fabricated in vacuum, Mo Si N multi-layer coatings were synthesized on C/C composites in nitrogen atmosphere by fused slurry using same Mo and Si element powders. The phase compositions and microstructures were characterized by X-ray diffractometry (XRD), optical microscopy (OM), scanning electron microscopy (SEM) with energy-dispersive spectroscopy (EDS). The results indicate that the Mo Si N coating contains SiC inner layer and MoSi2/Si main layer, which was similar with Mo Si coating. Additionally, a thin outer layer with nano-filiform morphology has been found on the coating surface, which consists of SiC, Si3N4, AlN, Al2O3 and sialon phase. Oxidation experiments show that the Mo Si N multi-layer coating exhibits excellent oxidation resistance at 1400 °C and anti-oxidizing potential ability at 1450 °C.

The precipitation microstructure and the associated hardness and electrical conductivity have been systematically studied in a 7150 alloy during the ageing treatment. The evolution of the GP zones during the one step and the two step ageing processes is discussed in details. Experimental results show that the electrical conductivity of the alloy treated in the two step ageing regime is higher than that of the alloy treated in the one step ageing regime. The two step ageing regime increases the stability of GP I zones and restrains the coarsening of precipitates. During the two step ageing treatment, GP I zones are present when the ageing temperature at the second stage is 160 °C (36 h), which could not be detected in the one step ageing for short times at the same temperature. Both the GP I and GP II zones disappeared after ageing for 4 h at 180 °C. The achievement of the high strength of the alloy is ensured by a large volume fraction of fine GP zones and η′ precipitates.

Elevated temperature compressive deformation behaviour of TA15 titanium alloy was investigated at temperatures from 1023 to 1273 K and strain rates from 10−3 to 1 s−1. It was found that the flow stresses of the TA15 alloy dropped with increasing deformation temperature and decreasing strain rate. The microstructure of TA15 alloy was observed and analysed using optical microscope. The volume fraction and the shape of primary alpha phase are influenced by deformation temperature and strain rate.

ZrO2–NiCr functionally graded material (FGM) was developed by powder metallurgical process. After investigating the preforming and sintering process of mixed powders with different compositions, the suitable fabrication procedure of FGM was determined. Microscopic observations demonstrate that the chemical composition and microstructure of ZrO2–NiCr FGM distribute gradually in stepwise way, eliminating the macroscopic ceramic/metal interface such as that in traditional ceramic/metal joint. The mechanical properties of ZrO2–NiCr system strongly depend on constitutional variation, and display various graded distributions as well.

The structure, elastic properties and electronic structure of VC and V 4 C 3 have been studied by the first-principles pseudopotential plane-wave method based on density functional theory. Compared with VC, V 4 C 3 has lower values of 13.3%, 19.2% and 17.7% in bulk modulus, shear modulus and Young modulus, respectively. The total density of states (DOS) of VC and V 4 C 3 were calculated. The higher shear modulus of VC is due to the differences of DOS for VC and V 4 C 3 . The overlap populations of the V–C bonds in VC and V 4 C 3 were analyzed and the hardnesses of VC and V 4 C 3 were calculated. The calculated hardness of V 4 C 3 is 15.8 GPa, which is lower than that of VC. The calculated hardness of VC is 28.5 GPa, which matches fairly the experimental one.

Functional gradient material (FGM) of the ZrO2-Ni system was developed by a powder metallurgical process, and investigated for its microstructure by means of X-ray diffractometry (XRD), electron probe microanalysis (EPMA), transmission electron microscopy (TEM) and optical microscopy. It was shown that the sintered body of ZrO2-Ni FGM is almost fully densified, and its chemical composition and microstructure have the expected gradient distribution. With composition variation, the microstructure changes gradually from zirconia particles dispersed in a nickel matrix to the converse with nickel particles dispersed in a zirconia matrix, with network structures in the intermediate composition range. Therefore, no distinct interfaces appear in the FGM due to the gradient change of components, that is, both zirconia and nickel are present everywhere in the microstructure. In phase composition, the sintered ZrO2-Ni FGM consists of nickel, tetragonal zirconia and a little monoclinic zirconia. No reaction between nickel and zirconia has been detected. The substructure of nickel and monoclinic zirconia are twins, and strain fringes can also be found in zirconia.

A Mo/Si slurry was coated onto the surface of Al/Si-coated carbon fiber reinforced carbon (C/C) composites and vacuum-sintered to form a fused double-layered coating. The effect of the Al content (6 and 10 mass%) in the Al/Si layer on the oxidation resistance of the composites was investigated. Results indicate that the presence of Al effectively prevents liquid Si infiltration into the composites. The composite with the 10 mass% Al has a much lower oxidation resistance than that with the 6 mass% Al. It is revealed that when the Al content is 10 mass% an Al phase dispersed around MoSi2 grains is found in the Mo/Si layer, which decreases the oxidation resistance of the composite at 1370 ° C. This can be ascribed to voids generated within the Mo/Si layer due to the outward diffusion of Al and pores in Al2O3 formed during oxidation, which provide paths for oxygen diffusion. [New Carbon Materials 2013, 28(3): 222–227]