相关论文: Ubiquitous short-range order in multi-principal el…
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an…
Simplicity in chemical composition does not always translate into simplicity in the structures and dynamics of liquids and solids. Some elementary liquid metals, such as gallium, show unusual behaviors in thermodynamic and transport…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
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.…
Metal electrodes are a universal element of all electronic devices. Conducting SrRuO3 (SRO) epitaxial thin films have been extensively used as electrodes in complex-oxide heterostructures due to good lattice mismatches with perovskite…
Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
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…
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural…
Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading candidates. Fusion materials must be able to withstand…
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…
Refractory high-entropy alloy (RHEA) is a promising class of materials with potential applications in extreme environments, where the dominant failure mode is thermal creep. The design of these alloys, therefore, requires an understanding…
Order-disorder transformations hold an essential place in chemically complex high-entropy ferritic-steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of…
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
Refractory high-entropy alloys (RHEAs) are compositionally complex materials which have been demonstrated to have the potential for exceptional strength at high operating temperatures. However, their composition space is vast, and other…