Related papers: Quantifying chemical short-range order in metallic…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
Multi-principal element alloys (MPEAs), commonly termed as medium- or high-entropy alloys containing three or more components in high concentrations, render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic…
The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
The existence of the phonon-roton minimum has been widely observed for both the solid and liquid phases but so far there is no sufficient theoretical explanation of its origin. In this paper we use a range of techniques to study the…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
Disordered rocksalt Li-excess (DRX) compounds are attractive new cathode materials for Li-ion batteries as they contain resource-abundant metals and do not require the use of cobalt or nickel. Understanding the delithiation process and…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned…
The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…
A binary solution with short-range ordering (SRO) exhibits characteristic solution thermodynamics. The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution…
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead…
Glasses are featured with a disordered amorphous structure, being opposite to crystals that are constituted by periodic lattices. In this study we report that the exceptional thermodynamic and kinetic stability of an ultra-stable binary…
Characterization of medium-range order in amorphous materials and its relation to short-range order is discussed. A new topological approach is presented here to extract a hierarchical structure of amorphous materials, which is robust…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
Effect of a quenching medium (water, liquid nitrogen and block of brass) on a short-range ordering in Fe(100-x)Cr(x) (x less than 19) alloys was studied with the Moessbauer spectroscopy. The distribution of Cr atoms was expressed in terms…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…