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Novel methods to increase performance of steels without increasing production costs are always sought after. In this study, a chemistry–process–structure–property paradigm was employed to modify rolled homogeneous armor (RHA) steels that contain no nickel (Ni) or chromium (Cr) and instead, microalloying with niobium (Nb). Characterization of 0.02 and 0.05 wt.% Nb additions was targeted in tandem with optimized heat treatments to improve performance without detrimentally increasing carbon equivalence. Designed alloys were cast in a vacuum induction melting furnace and thermo-mechanically processed. Optimal heat treatment conditions were determined with computational simulation software, JMatPro, for materials properties, which resulted in an exploration of three tempering temperatures, 400, 500, and 600 °C. Microstructures were investigated by optical and electron microscopy, where Nb additions were determined to reduce average grain area of ferrite, bainite, and martensite by as much as 75, 59, and 58%, respectively. Hardenability was characterized by Jominy end-quench testing and showed a slight increase in average hardness for Nb-bearing alloys due to the precipitation of NbC. Compression and tension tests revealed minimal strain rate sensitivity and a nearly 30% increase in strength in comparison with reference RHA materials. Impact tests showed a moderate increase in energy absorption of up 61%. Fractography of the failed specimens highlighted MnS precipitates as well as NbC and Mo2C carbides. Overall, results showed small (≤ 0.05 wt.%) additions of Nb accompanied by an optimized heat treatment resulted in a modified, less-expensive RHA with similar performance to typical Ni/Cr-RHA.

Sampling minimum energy grain boundary (GB) structures in the five-dimensional crystallographic phase space can provide much-needed insight into how GB crystallography affects various interfacial properties. However, the complexity and number of parameters involved often limits the extent of this exploration to a small set of interfaces. In this article, we present a fast Monte Carlo scheme for generating zero-Kelvin, low energy GB structures in the five-dimensional crystallographic phase space. The Monte Carlo trial moves include removal and insertion of atoms in the GB region, which create a diverse set of GB configurations and result in a rapid convergence to the low energy structure. We have validated the robustness of this approach by simulating over 1184 tilt, twist, and mixed character GBs in both fcc (Aluminum and Nickel) and bcc ( α -Iron) metallic systems.

Virtual X-ray diffraction (XRD) and atomistic simulations are used to probe the relationship between XRD phenomena and the strain accommodation methods associated with deformation. Twinned and untwinned nanocrystalline (NC) samples loaded in tension reveal distinct XRD responses. In initially untwinned samples, peak splitting occurs precisely as dislocation mediated deformation mechanisms initiate at approximately 2.9% strain. However, initially pre-twinned samples reveal less dislocation mediated deformation and no observable XRD peak splitting. XRD responses from control sets of ideal defect structures representing bulk and unloaded NC samples are analyzed. This study shows that the peak splitting during deformation of the initially untwinned NC sample can be traced to both the high density of planar defects and the complex internal strain state present under external load.

Tailoring microstructure evolution with the use of external forces (magnetic, electric, mechanical, etc.) can expand the ability to control material properties and performance through microstructure engineering. In particular, crystalline materials are comprised of a distribution of grains of differing sizes, crystallographic orientations (texture), and topologies, which may evolve differently under the influence of various fields and lead to changes in material properties, bounded by movable grain boundaries. In this work, simulations are used to demonstrate the effect of an applied field, in this case a magnetic field, on the evolution of microstructure at the grain scale. The simulation results show that fields can be used to control microstructure geometry and texture. They also show that a dynamic field application of the field, through a changing field direction over time, can create new microstructure features even in a system that does not seem as sensitive to as static field, and that temperature can play a key role in this evolution as well. This work overall demonstrates how unconventional processing techniques on polycrystalline microstructures can be impacted by applying fields, and ultimately be used to improve properties and performance through engineered microstructures.

Molecular dynamics (MD) simulations are used to investigate the role of size and distribution of nanoscale Cu/Ta interfaces on the nucleation and evolution of defects during shock loading and spall failure of nanocrystalline (nc) Cu/Ta alloys. Cu/Ta interfaces are introduced through the embedding of Ta clusters in nc-Cu matrix. The phase stability of the embedded Ta clusters either as FCC or BCC clusters is first investigated and reveals that the FCC Ta clusters have a lower energy for diameters less than 4 nm, whereas the BCC Ta clusters have a lower energy for the larger diameters. The shock simulations are then carried out for Ta clusters with an average diameter of 1 and 3 nm and concentrations of 3.0, 6.3 and 10.0% to investigate the role of size and distribution of Cu/Ta interfaces (due to presence of clusters) on the nucleation and evolution of dislocations as well as the spall strength of the alloy. The MD simulations indicate that the Cu/Ta interfaces reduce the capability of nc-Cu to accommodate plasticity through nucleation of dislocations and create void nucleation sites during spallation. The MD simulations further reveal that the impact strengthening effects due to the presence of nanoscale Cu/Ta interfaces are strongly dependent upon the size and distribution of Ta clusters, as well as the grain size of Cu matrix. Smaller size of interfaces (cluster size), higher concentration of Ta (smaller spacing between interfaces) and larger matrix grain size render higher spall strengths of nc-Cu/Ta microstructures.

Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science modeling. Pronounced efforts have been deployed to understand the nucleation event at the atomic level. Yet, it remains very challenging to appropriately scale up the inherently discrete mechanisms to the continuum scale. However, of significant implications for modeling of hardening and damage is not the embryonic/lamellar nucleation of an individual twin per say, but the spacing of the twins and their concomitant interactions with each other and active defects in the lattice. Thus, knowing when and where the next twin would nucleate or grow is certainly of significant consideration to crystal plasticity and would have been perhaps the primary goal of any model which would capture early site-specific nucleation. In this study, we develop an analytical model based on a micromechanical formulation, which is able to pinpoint where a second twin nucleates in an idealistic scenario in a homogeneous material. The model was probed with a three-point bending boundary value problem and predictions were compared to in-situ bending tests of an AZ31 Mg alloy. The alloy was chosen because it exhibited sharp textures which tend to develop twin patterns similar to single crystals. The analytical expression for the stress field was obtained for an ellipsoidal twin in an isotropic half-space. We show that the twin spacing depends primarily upon the height of the twin band, and the stress relaxation from twinning depends primarily upon the thickness of the twin domain. The solution compared well to experimental results.

The physics of embrittlement is dictated by the various interactions between the impurities/defects and the local structure in polycrystalline material systems. In this study, a physically motivated model that describes the degree of interaction of hydrogen (H) defects on the segregation behavior to α-Fe grain boundaries (GBs) is developed. Molecular statics simulations were performed to quantify the segregation behavior of 1–2 H atoms at various interstitial sites around the , , , and symmetric tilt GBs. The results provide insights into the concentration profile of hydrogen defects along different GBs. Furthermore, the model accurately links the intrinsic GB character by quantifying the segregation length scale for the individual GBs based on the segregation behavior of defects. Finally, the metrics provided in this work are essential to comprehensively understanding the effect of hydrogen on the macroscopic behavior of α-Fe.

Predicting grain growth in nanocrystalline materials requires modeling approaches that incorporate grain boundary thermodynamics and kinetics. In this work, the thermokinetic model of Chen et al. (2012) for grain growth was applied to experimental X-ray diffraction measurements from a binary nanocrystalline alloy in an effort (1) to understand the influence of thermodynamic, kinetic, and material parameters in the model; and (2) to extend the thermokinetic model by incorporating temperature dependence. The model performs well for the grain boundary saturated case in the binary nanocrystalline alloy, where it is assumed that solute segregates to the grain boundaries and thermodynamically/kinetically reduces the driving force for grain growth. In this work, a sensitivity analysis of parameters (Monte Carlo global sensitivity analysis) identifies the important thermodynamic/kinetic parameters and their correlation with one another for the present model. This model was then extended to include the change in these independent thermodynamic/kinetic parameters as a function of temperature and to model the effect of initial grain size distribution. This research shows that the thermodynamic and kinetic contributions can describe grain growth in nanocrystalline materials and this extended model can be parameterized for grain size evolution and stabilization with temperature for nanocrystalline systems.

Basal slip and dynamic recovery of dislocations have been long assumed as the main mechanisms accounting for the sharp texturing of magnesium alloys upon dynamic recrystallization at high temperature. Basal slip allows the basal plane to mitigate stress by reorienting the 〈 c 〉 -axis normal to the loading direction, while dynamic recovery allows dislocations to rearrange into subgrains while maintaining the basal plane parallel to the main loading axis. These phenomena, though pertaining to unquestionable laws of plasticity and thermodynamics, do not fully explain the preferred selection of crystal orientation during nucleation and growth of dynamically recrystallized grains. For example, during extrusion, the basal plane reorients itself in one of two directions, where either the 〈 11 2 ¯ 0 〉 axis or the 〈 10 1 ¯ 0 〉 axis is parallel to the extrusion direction. Also, only a few (grain boundary) misorientation relationships are established between the recrystallized and the parent grains. In this paper, electron backscattered diffraction (EBSD) characterization on partially recrystallized microstructures, molecular dynamic simulations, and interfacial defect theory are used to uncover the mechanisms leading to the phenomena of texture formation during dynamic recrystallization. Simulations show that grain boundary energy and mobility emerge as the key governing effects in the experimentally-observed preferred orientation selection during nucleation and growth. Due to the low crystal symmetry inherent to the hexagonal close-packed structure of magnesium, certain grain boundaries possess both low interfacial energies and high mobilities relative to other boundaries, making them prime candidates for accommodating subgrain rotation. In particular, a new experimentally-observed { 13 4 ¯ 0 } twin boundary is associated with the texture formation; simulations and theory show that the twin boundary has a highly mobile b 2 / 2 disconnection with a wide dislocation core, presumably causing the affected grains to dominate the final texture.

The nucleation of helium (He) clusters and their growth in a monovacancy (V) eventually leads to the formation of He bubbles on grain boundaries and within the lattice for α-Fe, which can cause the macroscopic deterioration of material properties. The research objective herein is to model the nucleation and growth of small He clusters by calculating the formation/binding energetics of a single He atom to a HenV cluster (n = {1–7}) and by capturing how the grain boundary affects this behavior in bcc α-Fe. The formation energies for 1–8 He atoms in a monovacancy are calculated at all potential grain boundary sites within 15 A of ten select high angle grain boundaries. These results are combined with previously calculated vacancy formation energies and interstitial He formation energies to quantify how the local grain boundary structure impacts the binding of an interstitial He atom to a HenV cluster. We find that, despite the large range of different local environments within the grain boundaries, it is nearly always energetically favorable for a nearby interstitial He atom to combine with either a monovacancy or a HenV cluster to form a larger HenV cluster, with a binding energy that can be much greater (as much as 100% greater) than in the bulk crystal. Furthermore, a model is presented that captures the formation and binding energies of the various He–V clusters while capturing the subsequent binding energies of different clusters/defects in the presence of grain boundaries – both of which are important when accounting for the total energetics pertaining to He–V cluster growth in the presence of the high angle grain boundaries.

Porous metals can be created through a wide variety of processing techniques, and the pore morphology resulting from these processes is equally diverse. The structural and functional properties of metal foams are directly dependent on the size, shape, interconnectedness and volume fraction of pores, so accurately quantifying the pore characteristics is of great importance. Methods for analyzing porous materials are presented here and applied to a copper-based metallic foam generated through solid state foaming via oxide reduction and expansion. This process results in large voids (10s of microns) between sintered particles and small pores (10 microns to less than 50 nm) within particles. Optical and electron microscopy were used to image the porosity over this wide range, and the pore characteristics were quantified using image segmentation and statistical analysis. Two-dimensional pore analysis was performed using the Chan-Vese method, and two-point correlation and lineal path functions were used to assess three-dimensional reconstructions from FIB tomography. Two-dimensional analysis reveals distinct size and morphological differences in porosity between particles and within them. Three-dimensional analysis adds further information on the high level interconnectedness of the porosity and irregular shape it takes, forming tortuous pathways rather than spherical cells. Mechanical polishing and optical microscopy allow large areas to be created and analyzed quickly, but methods such as focused ion beam (FIB) sectioning can provide additional insight about microstructural features. In particular, after FIB milling is used to create a flat surface, that surface can be analyzed for structural and compositional information.

Boron-based ceramics are appealing for lightweight applications in both vehicle and personnel protection, stemming from their combination of high hardness, high elastic modulus, and low density as compared to other ceramics and metal alloys. However, the performance of these ceramics and ceramic composites is lacking because of their inherent low fracture toughness and reduced strength under high-velocity threats. The objective of the present article is to briefly discuss both the challenges and the state of the art in experimental and computational approaches for engineering grain boundaries in boron-based armor ceramics, focusing mainly on boron carbide (B4C) and boron suboxide (B6O). The experimental challenges involve processing these ceramics at full density while trying to promote microstructure features such as intergranular films to improve toughness during shock. Many of the computational challenges for boron-based ceramics stem from their complex crystal structure which has hitherto complicated the exploration of grain boundaries and interfaces. However, bridging the gaps between experimental and computational studies at multiple scales to engineer grain boundaries in these boron-based ceramics may hold the key to maturing these material systems for lightweight defense applications.

The origin of texture components often associated with rare-earth element (REE) additions in wrought magnesium alloys is a long-standing problem in magnesium technology. While their influence on the texture is unquestionable, it is not yet clear why certain texture components, such as $$ \langle 11\bar{2}1 \rangle ||{\text{extrusion}}\;{\text{direction}}, $$ are favored over other components typically observed in traditional magnesium alloys. The objective of this research is to identify the mechanisms accountable for these RE textures during early stages of recrystallization. Electron backscattered diffraction and transmission electron microscopy analyses reveal that REEs in zinc-containing magnesium alloys corroborate discontinuous dynamic recrystallization. REEs promote isotropic growth for all nuclei generated through the bulging mechanism. During nucleation, the effect of REEs on orientation selection was explained by the diversified activity of both $$ \langle 10\bar{1}0 \rangle $$ and [0001] Taylor axes in the same grain with a marked preference for [0001] rotations to occur first. During nuclei growth, no growth preference was observed when sufficient REEs are added in the zinc-containing magnesium alloys, instead isotropic nuclei growth across all grain orientations occurs. This phenomenon is attributed to REEs segregating to grain boundaries (GBs), in agreement with prior computational and theoretical results (Barrett et al., Scripta Mater 146:46–50, 2018) that show a more isotropic GB energy and mobility after segregation.

A series of bulk nanostructured Fe–Ni–Zr oxide-dispersion-strengthened (ODS) alloys were synthesized using high energy mechanical alloying and consolidated using high temperature equal channel angular extrusion. The resultant microstructures are composed of nano/ultrafine or micrometer-sized grains with larger intermetallic precipitates and small Zr oxide clusters (

Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in a classical molecular dynamics code with in-plane grain boundary translations and an atom deletion criterion. The following dataset (NIST repository, http://hdl.handle.net/11256/358) contains atomic coordinates for minimum energy grain boundaries in three-dimensional periodic simulation cells, facilitating their use in future simulations. This grain boundary dataset is used to show the relative transferability of grain boundary structures from one face-centered cubic system to another; in general, there is good agreement in terms of grain boundary energies (R2 > 0.99). Some potential applications and uses of this tilt grain boundary dataset in nanomechanics and materials science are discussed.

Darling et al. (2014) outlined a new model for nanocrystalline stability and applied it to a large number of systems to demonstrate its utility/applicability and how to visualize/select promising solutes in these nanocrystalline systems. The present article addresses some of the concerns raised by Lejcek and Hofmann (2015) and those that additional readers may have about this work. In some cases we have found that their concerns reflect ones that are shared by the community in developing and applying these sorts of models. For instance, in utilizing thermodynamic properties from such a large database of systems, researchers should use due diligence in extrapolating results to real systems – this model should be used as a guide for selecting prospective binary systems that may exhibit some degree of thermodynamic stability in nanocrystalline materials. Last, there was an oversight in terms of the phase transformation temperature for Fe and Ti, which negligibly changed the model results. In short, the present article is intended to bring to light and clarify some of the items raised by Lejcek and Hofmann.

Virtual diffraction is a computational technique that enables a synergistic coupling between experiments and atomistic simulations, which can help to elucidate nanoscale structure–property relationships. The research objective herein is to highlight recent advances in the use of virtual diffraction as a method to study the geometry and structure of homophase grain boundaries and heterophase interfaces with direct experimental validation. Virtual selected area diffraction patterns for two types of boundaries—homophase Al twist grain boundaries and heterophase Al2O3/Al interfaces—are created without a priori assumption of the periodic interface structure by computing diffraction intensities across high-resolution, 3-D reciprocal space meshes. In this work, computed diffraction patterns clearly identify Al grain boundary misorientation angles, reveal subsidiary peaks created by the dislocation arrays within select Al grain boundaries, and allow experimental validation of the minimum energy orientation relationship for the Al2O3/Al interface. Due to its advanced implementation, virtual diffraction characterization used throughout this work can be easily extended providing routes for similar analysis and experimental validation of atomistic simulations.

Grain boundaries play an important role in the mechanical and physical properties of polycrystalline metals. While continuum macroscale simulations are appropriate for modeling grain boundaries in coarse-grained materials, only atomistic simulations provide access to the details of the grain boundary (GB) structure and energy. Hence, a multiscale description is required to capture these GB details. The objective of this paper is to consolidate various approaches for characterizing grain boundaries in an effort to develop a multiscale model of the initial GB structure and energy. The technical approach is detailed using various 〈 1 0 0 〉 , 〈 1 1 0 〉 and 〈 1 1 1 〉 symmetric tilt grain boundaries in copper and aluminum. Characteristic features are: (i) GB energies obtained from atomistic simulations and boundary period vectors from crystallography, (ii) structural unit and dislocation descriptions of the GB structure and (iii) the Frank–Bilby equation to determine the dislocation content. The proposed approach defines an intrinsic net defect density scalar that is used to accurately compute the GB energy for these GB systems. The significance of the present work is that the developed atomistic-to-continuum approach is suitable for realistically inserting the initial GB structure and energy into continuum level frameworks.

Although complex geometries are attainable with additive manufacturing (AM), a major barrier preventing its use in mission-critical applications is the lack of geometric accuracy of AM parts. Existing geometric dimensioning and tolerancing (GD&T) characteristics are defined based on simple landmark features, and thus, need to be customized to capture the subtle difference in parts with complex geometries. Hence, the objective of this work is to quantify the geometric deviations of additively manufactured parts from a large data set of laser-scanned coordinates using an unsupervised machine learning (ML) approach called the self-organizing map (SOM). The central hypothesis is that clusters recognized by the SOM correspond to specific types of geometric deviations, which in turn are linked to certain AM process conditions. This hypothesis is tested on parts made while varying process conditions in the fused filament fabrication (FFF) AM process. The outcomes of this research are as follows: (1) visualizing and quantifying the link between process conditions and geometric accuracy in FFF and (2) significantly reducing the amount of point cloud data required for characterizing of geometric accuracy. The significance of this research is that this unsupervised ML approach resulted in less than 3% of over 1 million data points being required to fully quantify the part geometric accuracy.

The goal of this work is to minimize geometric inaccuracies in parts printed using a fused filament fabrication (FFF) additive manufacturing (AM) process by optimizing the process parameters settings. This is a challenging proposition, because it is often difficult to satisfy the various specified geometric accuracy requirements by using the process parameters as the controlling factor. To overcome this challenge, the objective of this work is to develop and apply a multi-objective optimization approach to find the process parameters minimizing the overall geometric inaccuracies by balancing multiple requirements. The central hypothesis is that formulating such a multi-objective optimization problem as a series of simpler single-objective problems leads to optimal process conditions minimizing the overall geometric inaccuracy of AM parts with fewer trials compared to the traditional design of experiments (DOE) approaches. The proposed multi-objective accelerated process optimization (m-APO) method accelerates the optimization process by jointly solving the subproblems in a systematic manner. The m-APO maps and scales experimental data from previous subproblems to guide remaining subproblems that improve the solutions while reducing the number of experiments required. The presented hypothesis is tested with experimental data from the FFF AM process; the m-APO reduces the number of FFF trials by 20% for obtaining parts with the least geometric inaccuracies compared to full factorial DOE method. Furthermore, a series of studies conducted on synthetic responses affirmed the effectiveness of the proposed m-APO approach in more challenging scenarios evocative of large and nonconvex objective spaces. This outcome directly leads to minimization of expensive experimental trials in AM.

Atomistic simulations have shown that the grain boundary (GB) structure affects a number of physical, mechanical, thermal, and chemical properties, which can have a profound effect on macroscopic properties of polycrystalline materials. The research objective herein is to use atomistic simulations to explore the role that GB structure and the adjacent crystallographic orientations have on the directional asymmetry of an intergranular crack (i.e. cleavage behavior is favored along one direction, while ductile behavior along the other direction of the interface) for aluminum grain boundaries. Simulation results from seven 〈110〉 symmetric tilt grain boundaries (STGBs) show that the GB structure and the associated free volume directly influence the stress–strain response, crack growth rate, and crack tip plasticity mechanisms for middle-tension (M(T)) crack propagation specimens. In particular, the structural units present within the GB promote whether a dislocation or twinning-based mechanism operates at the crack tip during intergranular fracture along certain GBs (e.g., the ‘E’ structural unit promotes twinning at the crack tip in Al). Furthermore, the crystallography of the adjacent grains, and therefore the available slip planes, can significantly affect the crack growth rates in both directions of the crack – this creates a strong directional asymmetry in the crack growth rate in the Σ 11 (113) and the Σ 27 (552) STGBs. Upon comparing these results with the theoretical Rice criterion, it was found that certain GBs in this study ( Σ 9 (221), Σ 11 (332) and Σ 33 (441)) show an absence of directional asymmetry in the observed crack growth behavior, in conflict with the Rice criterion. The significance of the present research is that it provides a physical basis for the role of GB character and crystallographic orientation on intergranular crack tip deformation behavior.

The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both and aluminum STGBs. In simulations with a crack at the interface, this research shows how the maximum normal strength of the interface correlates with the respective GB energy, the GB misorientation, and the GB structural description. For instance, the normal interface strength for GBs containing D structural unit (SU) or stacking faults in the GB structural description ({\Sigma}13 (510) {\theta}=22.6{\deg} and {\Sigma}97 (940) {\theta}=47.9{\deg}) shows a noticeable decrease in interface strength, as compared to other evaluated GBs that contained favored SUs. In the case of interfaces, the presence of the E SU in the GB structure lowers the maximum normal interface strength by 35%. Further investigation of the deformation at the crack tip in GBs containing the E structure revealed that the E SU underwent atomic shuffling to accommodate intrinsic stacking faults (ISFs) along the interface, which in turn acts as a site for partial dislocation nucleation. Interestingly, regardless of GB misorientation, GB interfaces examined here containing the E structure in their structural period exhibited relatively small variation in maximum normal strength of interface. The GB volume ahead of the crack tip underwent structural rearrangement which, in turn, influenced the crack propagation mechanism. In most GBs, the crack propagation was due to alternating mechanisms of dislocation emission, followed by propagation of dislocation (blunting) and cleavage/crack advance. Moreover, the crack growth rates along the GB interface were strongly influenced by the initial free volume at the interface, i.e., faster crack growth was observed along interfaces with higher initial free volume.

It is a new beginning for innovative fundamental and applied science in nanocrystalline materials. Many of the processing and consolidation challenges that have haunted nanocrystalline materials are now more fully understood, opening the doors for bulk nanocrystalline materials and parts to be produced. While challenges remain, recent advances in experimental, computational, and theoretical capability have allowed for bulk specimens that have heretofore been pursued only on a limited basis. This article discusses the methodology for synthesis and consolidation of bulk nanocrystalline materials using mechanical alloying, the alloy development and synthesis process for stabilizing these materials at elevated temperatures, and the physical and mechanical properties of nanocrystalline materials with a focus throughout on nanocrystalline copper and a nanocrystalline Cu-Ta system, consolidated via equal channel angular extrusion, with properties rivaling that of nanocrystalline pure Ta. Moreover, modeling and simulation approaches as well as experimental results for grain growth, grain boundary processes, and deformation mechanisms in nanocrystalline copper are briefly reviewed and discussed. Integrating experiments and computational materials science for synthesizing bulk nanocrystalline materials can bring about the next generation of ultrahigh strength materials for defense and energy applications.

Mitigating grain growth at high temperatures in binary nanocrystalline alloys is important for processing nanocrystalline alloy systems. The objective of this research is to develop a methodical design-based approach for selecting solutes in binary nanocrystalline alloys by revisiting grain boundary thermodynamics and the internal processes of grain growth and solute segregation in a closed system. In this work, the grain boundary energy is derived and systematically studied in terms of temperature, grain size, concentration, and solute segregation for binary systems of 44 solvents and 52 solutes, using readily-available elemental data, such as moduli and liquid enthalpy of mixing. It is shown that through solute segregation, the grain boundary energies of some binary systems can be reduced, resulting in thermodynamically stable grain structures and successful prediction of solutes that inhibit grain growth in some nanocrystalline alloys. Parametric studies reveal trends between equilibrium grain size, solute distribution and temperature for various binary systems culminating in the generation of nanocrystalline thermodynamic stability maps as a tool for solute selection in binary nanocrystalline alloys.

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane, (2) the potential energy curves of H2, CH, and C2 diatomics, (3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H2)2, (CH4)2, (C2H6)2, and (C3H8)2, respectively, and (4) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with the density of 0.5534 g cc(-1). We compared the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals calculated from the MEAM potential to those calculated by other commonly used reactive potentials for hydrocarbons, i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by the MEAM potential. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers. The MEAM potential has already been parameterized for a large number of metallic unary, binary, ternary, carbide, nitride, and hydride systems, and extending it to saturated hydrocarbons provides a reliable and transferable potential for atomistic/molecular studies of complex material phenomena involving hydrocarbon-metal or polymer-metal interfaces, polymer-metal nanocomposites, fracture and failure in hydrocarbon-based polymers, etc. The latter is especially true since MEAM is a reactive potential that allows for dynamic bond formation and bond breaking during simulation. Our results show that MEAM predicts the energetics of two major chemical reactions for saturated hydrocarbons, i.e., breaking a C-C and a C-H bond, reasonably well. However, the current parameterization does not accurately reproduce the energetics and structures of unsaturated hydrocarbons and, therefore, should not be applied to such systems.

This paper proposes a systematic generalized formulation for calculating both atomic shuffling and shear candidates for a given compound twinning mode in hexagonal closed-packed metals. Although shuffles play an important role in the mobility of twinning dislocations in non-symmorphic crystals, their analytical expressions have not been previously derived. The method is illustrated for both flat planes and corrugated planes which are exemplified by { 1 1 2 ¯ 2 } and { 1 0 1 ¯ 2 } twinning modes, respectively. The method distinguishes between shuffle displacements and net shuffles. While shuffle displacements correspond to movements between ideal atom positions in the parent and twin lattices, net shuffles comprise contributions from shear on overlying planes which can operate along opposite directions to those of shuffle displacements. Thus, net shuffles in the twinning direction can vanish in a limiting case, as is interestingly the case for those needed in the second plane by the b4 dislocation candidate in { 1 1 2 ¯ 2 } twinning. It is found that while shuffle displacement vectors can be irrational when K1 is corrugated, net shuffle vectors are always rational.

The objective of this research is to examine the use of statistical descriptors in the microstructure reconstruction process and the associated effect on microstructure properties. In this work, two-point correlation functions and lineal path functions were used to study the efficiency and accuracy of microstructure reconstruction. A polar plot of the two-point correlation functions is used to quantitatively evaluate the agreement with the target microstructure. In general, as more microstructure descriptors are added for the microstructure reconstruction process, the computational time increases and the reconstructed microstructures quantitatively agree better with the target microstructure. However, in some cases, adding lineal path functions did not always result in a better microstructural representation. Last, finite element analysis of thermal loading in the reconstructed microstructures of loaded nuclear waste glass is used to evaluate the property predictions with those of the target microstructure. Identifying which statistical descriptors are best for different microstructures may provide insight into optimizing the microstructure reconstruction process from limited statistical descriptors.

Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation within the boundary of both vacancy and self-interstitial formation energies is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies. Furthermore, these results provide a valuable dataset for quantifying uncertainty bounds for various grain boundary types at the nanoscale, which can be propagated to higher scale simulations of microstructure evolution., 4 pages, 4 figures

Grain boundary evolution in copper bicrystals is investigated during uniaxial tension at 10 K. Grain boundary structures are generated using molecular statics employing an embedded atom method potential, followed by molecular dynamics simulation at a constant 1 × 109 s−1 strain rate. Interfacial free volume is continuously measured during boundary deformation, and its evolution is investigated both prior to and during grain boundary dislocation nucleation. Free volume provides valuable insight into atomic-scale processes associated with stress-induced grain boundary deformation. Different boundary structures are investigated in this work to analyze the role of interface structure, stress state and initial free volume on dislocation nucleation. The results indicate that the free volume influences interfacial deformation through modified atomic-scale processes, and grain boundaries containing particular free volume distributions show a greater propensity for collective atomic migration during inelastic deformation.

Atomistic simulations are used to investigate how grain boundary structure influences dislocation nucleation under uniaxial tension and compression for a specific class of symmetric tilt grain boundaries that contain the E structural unit. After obtaining the minimum energy grain boundary structure, molecular dynamics was employed based on an embedded-atom method potential for copper at 10 K. Results show several differences in dislocation nucleation with respect to uniaxial tension and compression. First, the average nucleation stress for all 〈1 1 0〉 symmetric tilt grain boundaries is over three times greater in compression than in tension for both the high strain rate and quasistatic simulations. Second, partial dislocations nucleate from the boundary on the {1 1 1} slip plane under uniaxial tension. However, partial and full dislocations nucleate from the boundary on the {1 0 0} and {1 1 1} slip planes under uniaxial compression. The full dislocation nucleation on the {1 0 0} plane for boundaries with misorientations near the coherent twin boundary is explained through the higher resolved shear stress on the {1 0 0} plane compared to the {1 1 1} plane. Last, individual dislocation nucleation mechanisms under uniaxial tension and compression are analyzed. For the vicinal twin boundary under tension, the grain boundary partial dislocation is emitted into the lattice on the same {1 1 1} plane that it dissociated onto. For compression of the vicinal twin, the 1/3〈1 1 1 〉 disconnection is removed through full dislocation emission on the {1 0 0} plane and partial dislocation emission parallel to the coherent twin boundary plane, restoring the boundary to the coherent twin. For the Σ 19 boundary, the nearly simultaneous emission of numerous partial dislocations from the boundary result in the formation of the hexagonal close-packed (HCP) phase.

Atomistic simulations were used to investigate dislocation nucleation from Σ3 asymmetric (inclined) tilt grain boundaries under uniaxial tension applied perpendicular to the boundary. Molecular dynamics was employed based on embedded atom method potentials for Cu and Al at 10 K and 300 K. Results include the grain boundary structure and energy, along with mechanical properties and mechanisms associated with dislocation nucleation from these Σ3 boundaries. The stress and work required for dislocation nucleation were calculated along with elastic stiffness of the bicrystal configurations, exploring the change in response as a function of inclination angle. Analyses of dislocation nucleation mechanisms for asymmetric Σ3 boundaries in Cu show that dislocation nucleation is preceded by dislocation dissociation from the boundary. Then, dislocations preferentially nucleate in only one crystal on the maximum Schmid factor slip plane(s) for that crystal. However, this crystal is not simply predicted based on either the Schmid or non-Schmid factors. The synthesis of these results provides a better understanding of the dislocation nucleation process in these faceted, dissociated grain boundaries.

Nanostructured Cu–Ta alloys show promise as high-strength materials in part due to their limited grain growth. In the present study, we elucidate the role of Ta on the transition from deformation twinning to dislocation-mediated slip mechanisms in nanocrystalline Cu through atomistic simulations and transmission electron microscopy characterization. In particular, computed generalized stacking fault energy curves show that as Ta content increases there is a shift from twinning to slip-dominated deformation mechanisms. Furthermore, heterogeneous twinnability from microstructural defects decreases with an increase in Ta. The computed effect of Ta on plasticity is consistent with the HRTEM observations. IMPACT STATEMENT We show for the first time using atomistic simulations and TEM that, similar to grain size, the Tanano-particles can be used to tailor the governing deformation mechanisms in NC-alloys.

Atomistic simulations are employed to investigate the structure of Σ3 asymmetric tilt grain boundaries (ATGBs) with boundary planes rotated about the \(\langle 110 \rangle\) misorientation axis in Cu and Al. Results show that the structural units (SUs) and faceting of all 25 Σ3 ATGBs in Cu and Al intermediate to the coherent twin boundary and the symmetric incoherent twin boundary can be completely defined in terms of SUs for these two symmetric boundaries. A structural unit and faceting description for Σ3 asymmetric tilt grain boundaries is presented. Interestingly, this description is identical for both low stacking fault energy Cu and high stacking fault energy Al; only the dissociation width of the D structural unit on the incoherent twin facet differs in Cu and Al. A model based upon the coincidence plot and the structural units of the Σ3 coherent and incoherent twin boundaries is shown to accurately describe the structural units and faceting for all calculated Σ3 asymmetric tilt grain boundaries in this study. This model can also be extended to continuum descriptions of these boundaries to facilitate higher scale computational models.

Atomistic simulations are used to investigate the structure and interfacial free volume of 〈1 1 0〉 symmetric tilt grain boundaries in copper containing the E structural unit from the Σ9(2 2 1)θ = 141.1° grain boundary. In this work, a stereologically-based methodology is used to calculate the grain boundary free volume along with the spacing and connectivity of free volume. After generating the minimum energy equilibrium grain boundary, we examine (i) the grain boundary structure, (ii) a measure of free volume associated with the grain boundary, (iii) spatial correlation functions of the distribution of free volume, and (iv) images of grain boundary free volume distribution. Using the results from these calculations, the influence of free volume spatial distribution and grain boundary structure on dislocation dissociation and nucleation is briefly discussed for boundaries with the E structural unit subjected to tensile loading normal to the interface along with the potential implications of free volume connectivity.

Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to develop an Fe-C alloy MEAM potential, using a statistically-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe as well as heat of formation of Fe-C alloys in L$_{12}$ and B$_1$ structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments., Comment: 12 pages, 9 figures

Characterizing the spacing of primary dendrite arms in directionally-solidified microstructures is an important step for developing process-structure-property relationships by enabling the quantification of (i) the influence of processing on microstructure and (ii) the influence of microstructure on properties. In this work, we utilized a new Voronoi-based approach for spatial point pattern analysis that was applied to an experimental dendritic microstructure. This technique utilizes a Voronoi tessellation of space surrounding the dendrite cores to determine nearest neighbors and the local primary dendrite arm spacing. In addition, we compared this technique to a recent distance-based technique and a modification to this using Voronoi tesselations. Moreover, a convex hull-based technique was used to include edge effects for such techniques, which can be important for thin specimens. These methods were used to quantify the distribution of local primary dendrite arm spacings, their spatial distribution, and their correlation with interdendritic eutectic particles for an experimental directionally-solidified Ni-based superalloy micrograph. This can be an important step for correlating with both processing and properties in directionally-solidified dendritic microstructures.

International audience; This paper presents a complete theoretical accounting of the thermomechanical coupling within a viscoplastic model to predict the time, temperature, and stress state dependent mechanical behavior of amorphous glassy polymers. The foundational model formulation (Bouvard et al., 2010), developed to predict the time dependent behavior of amorphous glassy polymer, departed from the Haward and Thackray (1968) spring-dashpot representation widely used to model the mechanical behavior of polymers. Instead, the model equations were derived from within a large deformation kinematics and thermodynamics framework based upon the approach proposed by Coleman and Gurtin (1967) in which physically-based internal state variables (ISVs) were selected to accurately represent the underlying physics of the polymer deformation mechanisms. The updated model presented includes the distinction of temperature dependence. Hence, the present material model accounts for (i) the material strain softening induced by the polymer chain slippage; (ii) the material strain hardening at large strains induced by chain stretching between entanglement points; (iii) the time, temperature, and stress state dependence exhibited by polymers under deformation. The model also accounts for heat generation induced by plastic dissipation that leads to the thermal softening of the material under large deformation at medium strain rates. The material model response was compared to experimental data for an amorphous polycarbonate deformed at different strain rates, temperatures, and stress states. The simulations account for fully coupled thermomechanical applications. Good agreement was observed between the model correlation and the experimental data in compression (for both loading and unloading responses), creep, tension, and torsion for different strain rates and temperatures. Moreover, finite element simulations of a Split Hopkinson Pressure Bar compression device accurately captured the mechanical response of the material deformed under high strain rate conditions.

The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen grain boundaries within. Thus, it is imperative to understand the energetics associated with segregation to design materials with desirable properties. Here, molecular statics simulations were employed to analyze the energetics associated with the segregation of various elements (He, H, C, P, and V) to four (Sigma 5 and 13 GBs) and six (Sigma 3,9,and 11 GBs) symmetric tilt grain boundaries in alpha-Fe. This knowledge is important for designing stable interfaces in harsh environments. Simulation results show that the local atomic arrangements within the GB region and the resulting structural units have a significant influence on the magnitude of binding energies of the impurity (interstitial and substitutional) atoms. This data also suggests that the site-to-site variation of energies within a boundary is substantial. Comparing the binding energies of all ten boundaries shows that the Sigma 3(112) boundary possesses a much smaller binding energy for all interstitial and substitutional impurity atoms among the boundaries examined here. Additionally, based on the Rice-Wang model, our total energy calculations show that V has a significant beneficial effect on the Fe grain boundary cohesion, while P has a detrimental effect on grain boundary cohesion, much weaker than H and He. This is significant for applications where extreme environmental damage generates lattice defects and grain boundaries act as sinks for both interstitial and substitutional impurity atoms. This methodology provides us with a tool to effectively identify the local as well as the global segregation behavior which can influence the GB cohesion., arXiv admin note: text overlap with arXiv:1310.2643

Segregation of impurities to grain boundaries (GBs) plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length scales involved with the process of solute and impurity segregation to GBs. Molecular statics simulations are used to calculate the segregation energies for carbon within multiple substitutional and interstitial GB sites over a database of 125 symmetric tilt GBs in Fe. The simulation results show that there are two energetically favorable GB segregation processes: (1) an octahedral C atom in the lattice segregating to an interstitial GB site and (2) an octahedral C atom and a vacancy in the lattice segregating to a grain boundary substitutional site. In both cases, lower segregation energies than appear in the bulk lattice were calculated. Moreover, based on segregation energies approaching bulk values, the length scale of interaction is larger for interstitial C than for substitutional C in the GB (?5?? compared to ?3?? from center of the GB). A subsequent data reduction and statistical representation of this dataset provides critical information about the mean segregation energy and the associated energy distributions for carbon atoms as a function of distance from the grain boundary, which quantitatively informs higher scale models with energetics and length scales necessary for capturing the segregation behavior of alloying elements and impurities in Fe. The significance of this research is the development of a methodology capable of ascertaining segregation energies over a wide range of GB character (typical of that observed in polycrystalline materials), which herein has been applied to carbon segregation to substitutional and interstitial sites in a specific class of GBs in ?-Fe.

The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained $\ensuremath{\approx}$170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 \AA{} of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-$\ensuremath{\Sigma}$ grain boundaries (e.g., the $\ensuremath{\Sigma}3$${112}$ twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and $\ensuremath{\Sigma}$ designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have $\ensuremath{\approx}$80$%$ more grain boundary sites per area and $\ensuremath{\approx}$300$%$ greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6--7 \AA{} versus 10--11 \AA{} for vacancies and interstitials, respectively).

The molecular origin of plastic deformation within amorphous polymers is an important issue that is still not well understood. Here, we investigate the deformation mechanisms of amorphous polyethylene. Molecular dynamics simulations were used to apply a tensile load to amorphous polyethylene using a united atom model. A range of strain rates, chain lengths and chain numbers were sampled to investigate the stress-strain behavior and associated deformation mechanisms. The large range in these conditions (e.g., 100 times difference in strain rate) provided the contrast in response necessary to elucidate the relationship between intrachain (Van der Waal’s interactions) and interchain (dihedral rotations) deformation mechanisms in amorphous polyethylene. Simulation results show how internal mechanisms associated with chain rotation and entanglement evolve with increasing deformation. These results provide insight into the evolution of internal state variables for multiscale models of thermoplastic polymers.

Digital image correlation of laser-ablated platinum nanoparticles on the surface of a polycrystalline metal (nickel-based superalloy Rene 88DT) was used to obtain the local strain behavior from an in situ scanning electron microscope tensile experiment at room temperature. By fusing this information with crystallographic orientations from EBSD, a subsequent analysis shows that the average maximum shear strain tends to increase with increasing Schmid factor. Additionally, the range of the extreme values for the maximum shear strain also increases closer to the grain boundary, signifying that grain boundaries and triple junctions accumulate plasticity at strains just beyond yield in polycrystalline Rene 88DT. In situ experiments illuminating microstructure-property relationships of this ilk may be important for understanding damage nucleation in polycrystalline metals at high temperatures., Comment: 16 pages, 5 figures

1.—Mechanics of Materials Department, Sandia National Laboratories, Livermore, CA 94550, USA. 2.—Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA. 3.—Materials Science & Engineering Department, Missouri University of Science and Technology, Rolla, MO 65409, USA. 4.—Materials and Manufacturing Science Division, U.S. Army Research Laboratory, Adelphi, MD 20783, USA. 5.—Department of Mechanical Engineering, University of Arkansas, Fayetteville, AR 72701, USA. 6.—e-mail: jzimmer@sandia.gov