Related papers: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
Understanding the dispersion process of supported catalysts is crucial for synthesizing atomic-level dispersed catalysts and precisely manipulating their chemical state. However, the underlying dispersion mechanism remains elusive due to…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of $D_{2h}$ to $D_{4h}$ symmetry in H$_4$ molecule is among the most simple…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
Perovskite-type iron oxides with Fe4+ ions have attracted much attention for their versatile helimagnetic phases. While the introduction of a layered A-site ordered structure to AFeO3 with Fe4+ ions potentially lead to novel helimagnetic…
In this paper we analyze a PDE system modelling (non-isothermal) phase transitions and damage phenomena in thermoviscoelastic materials. The model is thermodynamically consistent: in particular, no {\em small perturbation assumption} is…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop…
X-rays diffraction pictures time dependence of deformed alloy Pd-Ta being charged with hydrogen has been shown to be possibly caused by multi-pits character of energetic relief in the states space. Phenomenological model representing alloy…
This paper presents a modeling effort to explore the underlying physics of temperature evolution during additive friction stir deposition (AFSD) by a human-AI teaming approach. AFSD is an emerging solid-state additive manufacturing…
We study processes at the transition region between hot (rare) and cold (dense) plasma in the collisionless regime. We use a 3-dimensional electromagnetic particle-in-cell (3-D PIC) relativistic code. Motivated by the transition region in…