相关论文: Metastable defect phase diagrams as a tool to desc…

Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…

Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…

This work presents a consistent formulation of the structural phase-field-crystal model of substitutional binary alloys that allows for the description phases of unequal densities, a key feature in solidification. We further develop the…

Equilibrium statistical mechanics provides a robust framework for characterizing phase transitions in systems whose microsopic dynamics are time-reversible. Efforts to develop and validate theoretical frameworks for time-irreversible,…

We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conventional sampling methods, there are few applications to…

Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…

Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…

Phase diagrams of fully ionized binary ionic mixtures are considered within the framework of the linear mixing formalism taking into account recent advances in understanding quantum one-component plasma thermodynamics. We have followed a…

Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…

Colloidal fluids can exhibit complex phase behavior and determining phase diagrams via experiments or computer simulations can be laborious. We demonstrate that the dispersion relation $\omega(k)$, obtained from dynamical density functional…

This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…

Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can…

Metasurfaces, with their superior capability in manipulating the optical wavefront at the subwavelength scale and low manufacturing complexity, have shown great potential for planar photonics and novel optical devices. However, vector field…

Metasurfaces based on gap surface-plasmon resonators allow one to arbitrarily control the phase, amplitude and polarization of reflected light with high efficiency. However, the performance of densely-packed metasurfaces is reduced, often…

This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…

We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…

Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. Use of metallic glasses in structural applications is limited, however, because bulk dimensions are…

The unique three-phase coexistence of metastable B2-FeNi with stable L10-FeNi and L12-FeNi3 is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed…

We present a comprehensive study of voids formation, nucleation and growth in a prototype model of binary alloys subjected to irradiation by using a combined approach based on phase field and rate theories. It is shown that voids formation…

A general technique for synthesizing both planar and conformal beamforming metasurfaces is presented that utilizes full-wave modeling techniques and rapid optimization methods. The synthesized metasurfaces consist of a patterned metallic…