[en] Recent experiments on devitrification of Al₉₀Sm₁₀ amorphous alloys revealed an unusual polymorphic transformation to a complex cubic crystal structure called the ε-Al₆₀Sm₁₁ phase. Molecular dynamics simulations of the growth of the stoichiometric ε-phase seed in contact with an undercooled Al-10 at% Sm liquid are performed to elucidate the microscopic process of transformation. The as-grown crystal and undercooled liquid possess similar local order around Al atoms whereas a rigid network defined by the Sm sub-lattice develops during the growth. Using a template-cluster alignment method, we define an order parameter to characterize the structural evolution in the system.

[en] This focus issue is motivated by the growing demand for rigorous uncertainty quantification (UQ) in materials modeling, which is driven by the need to use these tools, in conjunction with experiments, to support decision making in materials design, development, and deployment. Traditionally, predictive materials modeling has focused on gaining qualitative insight into the range of mechanisms that control material behavior and how those mechanisms interact to govern material properties and processes. In that context, quantitative evaluation of modeling uncertainty was not a priority. As materials modeling advances, there is increased impetus to employ it in the context of materials design and qualification. This trend is manifested in the establishment of integrated computational materials engineering (ICME) as a growing sub-discipline, as well as by initiatives such as the materials genome in the USA and similar efforts around the globe. Current practice and future needs are described in several recent reports including NASA's Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems. Invariably, these studies point out the need for the field to embrace the challenge of UQ.

[en] A combination of dynamic transmission electron microscopy (DTEM) experiments and CALPHAD-informed phase-field simulations was used to study rapid solidification in Cu–Ni thin-film alloys. Experiments—conducted in the DTEM—consisted of in situ laser melting and determination of the solidification kinetics by monitoring the solid–liquid interface and the overall microstructure evolution (time-resolved measurements) during the solidification process. Modelling of the Cu–Ni alloy microstructure evolution was based on a phase-field model that included realistic Gibbs energies and diffusion coefficients from the CALPHAD framework (thermodynamic and mobility databases). DTEM and post mortem experiments highlighted the formation of microsegregation-free columnar grains with interface velocities varying from ~0.1 to ~0.6 m s^–1. After an 'incubation' time, the velocity of the planar solid–liquid interface accelerated until solidification was complete. In addition, a decrease of the temperature gradient induced a decrease in the interface velocity. The modelling strategy permitted the simulation (in 1D and 2D) of the solidification process from the initially diffusion-controlled to the nearly partitionless regimes. Lastly, results of DTEM experiments and phase-field simulations (grain morphology, solute distribution, and solid–liquid interface velocity) were consistent at similar time (μs) and spatial scales (μm).

No abstract available

[en] The role of pre-existing mobile and immobile dislocation densities on the evolution of geometrical necessary dislocation densities (GNDs) during cyclic fatigue in shear is studied using a continuum dislocation-based model incorporated in a crystal plasticity finite element scheme. Clusters with different immobile dislocation densities are implemented in a homogeneous medium containing a certain mobile dislocation density. It is found that whether GND walls are formed around the initial immobile cluster (or not) strongly depends on the absolute values of initial mobile dislocation density and on the ratio between mobile and immobile densities. The results are discussed in terms of the apparent GND densities experimentally obtained using Laue micro-diffraction. (paper)

[en] Deformations within and among crystals have been observed to be heterogeneous for most structural alloys whether the alloys are subjected to monotonic or cyclic loading. Over a material’s loading history, these intragrain deformations influence how failure mechanisms activate. A series of finite element simulations were conducted for a completely reversed loading cycle applied to a precipitation hardened copper alloy. The simulations were conducted using different hardening assumptions within a single crystal, elasto-viscoplastic constitutive model. The results were used to develop several intragrain heterogeneity metrics applicable to both measured and computed data. The computed metrics are shown to correlate strongly with the corresponding values derived from x-ray diffraction experiments. The intragrain heterogeneity metrics provide an effective tool to quantitatively measure and compare the influence of different constitutive models under the same loading conditions. This is demonstrated for the differences in deformation heterogeneity between isotropic and anisotropic hardening assumptions under cyclic loading. (paper)

[en] Empirical potential is vital to the classic atomic simulation, especially for the study of phase transitions, as well as the solid-interface. In this paper, we attempt to set up a uniform procedure for the validation among different potentials before the formal simulation study of phase transitions of metals. Two main steps are involved: (1) the prediction of the structures of both solid and liquid phases and their mutual transitions, i.e. melting and crystallization; (2) the prediction of vital thermodynamic (the equilibrium melting point at ambient pressure) and dynamic properties (the degrees of superheating and undercooling). We applied this procedure to the testing of seven published embedded-atom potentials (MKBA (Mendelev et al 2008 Philos. Mag. 88 1723), MFMP (Mishin et al 1999 Phys. Rev. B 59 3393), MDSL (Sturgeon and Laird 2000 Phys. Rev. B 62 14720), ZM (Zope and Mishin 2003 Phys. Rev. B 68 024102), LEA (Liu et al 2004 Model. Simul. Mater. Sci. Eng. 12 665), WKG (Winey et al 2009 Model. Simul. Mater. Sci. Eng. 17 055004) and ZJW (Zhou et al 2004 Phys. Rev. B 69 144113)) for the description of the solid–liquid transition of Al. All the predictions of structure, melting point and superheating/undercooling degrees were compared with the experiments or theoretical calculations. Then, two of them, MKBA and MDSL, were proven suitable for the study of the solid–liquid transition of Al while the residuals were unqualified. However, potential MKBA is more accurate to predict the structures of solid and liquid, while MDSL works a little better in the thermodynamic and dynamic predictions of solid–liquid transitions. (paper)

[en] Bulk metallic glasses (BMGs) are a new class of engineering materials having strengths as high as 10 times that of conventional steels, but show no significant plastic strain at fracture. By introducing pores, their strain to failure has been shown to improve under uniaxial compression. In this work, three-dimensional finite element simulations of uniaxial compression are carried out on Pd-based porous BMGs having a wide range of pore volume fraction (1.9%–60%) with emphasis on understanding the underlying deformation and failure mechanisms. The resulting stress–strain curves agree reasonably well with existing experimental results. The simulations clearly bring out different failure mechanisms in low porosity BMGs and high porosity BMG foams. For low porosity BMGs (below 20%), the deformation and failure involves nucleation of shear bands around the pore diameter, linking of the shear bands with adjacent pores finally leading to initiation of ductile cracking within the shear bands. For high porosity BMG foams, the mechanism of deformation involves reduction in porosity of the material, self-contact of the pores, and their collapse on themselves causing densification of the material leading to apparent hardening in the stress strain behavior. The effect of pore geometry is also studied by considering ellipsoidal pores of volume fraction 3% and 11%. For ellipsoidal pores, the failure mechanisms are found to differ significantly when the orientation of the major axis of the pore vis-a-vis the loading axis is changed. (paper)

[en] Molecular dynamics simulation was carried out for CL-20/DNB co-crystal based PBX (polymer-bonded explosive) blended with polymer PEG (polyethylene glycol). In this paper, the miscibility of the PBX models is investigated through the calculated binding energy. Pair correlation function (PCF) analysis is applied to study the interaction of the interface structures in the PBX models. The mechanical properties of PBXs are also discussed to understand the change of the mechanical properties after adding the polymer. Moreover, the calculated diffusion coefficients of the interfacial explosive molecules are used to discuss the dispersal ability of CL-20 and DNB molecules in the interface layer. (paper)

[en] We report high throughput density functional theory (DFT) calculations to simulate segregation of s - and p -elements in Mo and W. First, the preference of solutes for interstitial or substitutional positions in the bulk is evaluated and then the segregation energies for the solutes to interstitial and different substitutional sites at a grain boundary (GB) and a free surface (FS) are computed. We show that several solutes change their site preference from substitutional to interstitial position upon segregation to the GB. With the segregation energies to GB and FS, the changes in cohesion can be calculated and GB cohesion enhancing solutes can be identified. The results show striking similarity for both W and Mo. In addition, we collected the available literature data from experimental and theoretical side, which we consequently compare to our results. From our results and the comparison to literature, we identify B, C and Be as potential alloying additions for an increased GB cohesion in Mo and W. (paper)