Related papers: Electronic-Entropy-Driven Solid-Solid Phase Transi…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
In materials science, a wide range of properties of materials are governed by various types of energies, including thermal, physicochemical, structural, and mechanical energies. In 2005, Dr. Frans Spaepen used crystalline…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
We present an embedded-atom-method (EAM) model that is specifically designed to accurately describe vibrations in bcc alkali metals. Using this model, we study bulk vibrational structure of Li, Na, K, and Rb when configured in bcc and the…
From thermodynamic analysis we demonstrate that during metal-insulator transitions in pure matters, a nonequilibrium homogeneous state may be unstable against charge density modulations with certain wavelengths, and thus evolves to the…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
As various property studies continue to emerge on high entropy and entropy-stabilized ceramics, we seek further understanding of property changes across the phase boundary between \enquote{high-entropy} and \enquote{entropy-stabilized}. The…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
We investigate the behavior of the holographic entanglement entropy (HEE) in proximity to the quantum critical points (QCPs) of the metal-insulator transition (MIT) in the Einstein-Maxwell-dilaton-axions (EMDA) model. Since both the…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…
We study the relationship between mixed state entanglement and thermal phase transitions. As a typical example, we compute the holographic entanglement entropy (HEE), holographic mutual information (MI) and the holographic entanglement of…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
We investigate the behavior of entanglement entropy in the holographic QCD model proposed by Gubser et al. By choosing suitable parameters of the scalar self-interaction potential, this model can exhibit various types of phase structures:…