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The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
Materials characterization using electron backscatter diffraction (EBSD) requires indexing the orientation of the measured region from Kikuchi patterns. The quality of Kikuchi patterns can degrade due to pattern overlaps arising from two or…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
The optical and electronic properties of van der Waals (vdW) heterostructures depend strongly on the atomic stacking order of the constituent layers. This is exemplified by periodic variation of the local atomic registry, known as moire…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
A multi-scale approach to the inverse reconstruction of a pattern's microstructure is reported. Instead of a correlation function, a pair of entropic descriptors (EDs) is proposed for stochastic optimization method. The first of them…
We present a methodology for the generative reconstruction of 3D Volume Elements (VE) for numerical multiscale analysis of Ti-6Al-4V processed by Additive Manufacturing (AM). The basketweave morphology, which is typically dominant in…
We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Precise and accurate determination of crystallographic orientation is crucial for engineering van der Waals heterostructures, where the twist angle between layers controls emergent electronic and optical properties. While Electron…
A "through-process" solidification homogenization numerical model to study the microstructural evolution has been developed for AA7050 alloy. A continuum scale Direct Chill Casting (DCC) solidification model has been coupled with a…
Construction of high rate Space Time Block Codes (STBCs) with low decoding complexity has been studied widely using techniques such as sphere decoding and non Maximum-Likelihood (ML) decoders such as the QR decomposition decoder with M…
The forward transformation from face centered cubic austenite to body centered cubic/tetragonal martensite in ferrous alloys can significantly in- fluence the microstructure and mechanical properties of the material. Inferring possible high…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
Plasticity in body-centred cubic (BCC) metals, including dislocation interactions at grain boundaries, is much less understood than in face-centred cubic (FCC) metals. At low temperatures additional resistance to dislocation motion due to…
We have studied the reconstruction of Pt(111) theoretically using a two-dimensional Frenkel-Kontorova model for which all parameters have been obtained from ab initio calculations. We find that the unreconstructed surface lies right at the…
This work presents an open source, dislocation density based crystal plasticity modeling framework, $\rho$-CP. A Kocks-type thermally activated flow is used for accounting for the temperature and strain rate effects on the crystallographic…
studied liquid crystal phases of binary mixtures of non-spherical molecules. The components of the mixtures are two kinds of hard Gaussian overlap (HGO) molecules, one kind of molecules with a small molecular-elongation parameter (small HGO…