相关论文: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Density…
The elasto-plastic material behavior, material strength and failure modes of metals fabricated by additive manufacturing technologies are significantly determined by the underlying process-specific microstructure evolution. In this work a…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
In the context of our efforts to develop hydrogen gas sensors, two samples of ternary CuWO4 with the same crystalline structure have been prepared by two different non-equilibrium techniques. We show that the materials' structure is…
We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…
Using molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the $\lambda$-transition of sulfur, a temperature-induced polymerization. At ambient pressure, we…
The extent of irreversible deactivation of Pt towards hydrogen oxidation reaction (HOR) due to sulfur adsorption and subsequent electrochemical oxidation is quantified in a functional PEM fuel cell. At 70 {\deg}C, sequential hydrogen…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Fluid dynamics simulations of melting and crater formation at the surface of a copper cathode exposed to high plasma heat fluxes and pressure gradients are presented. The predicted deformations of the free surface and the temperature…
Despite numerous experimental and theoretical studies devoted to the oxygen evolution reaction, the mechanism of the OER on transition metal oxides remains controversial. This is in part owed to the ambiguity of electrochemical parameters…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
In this review, latest updates in the poly (ethylene oxide) based electrolytes are summarized. The ultimate goal of researchers globally is towards the development of free standing solid polymeric separator for energy storage devices. This…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…