Related papers: Structural Phase Transition at High Temperatures i…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
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…
We study the phase structure of QCD at high temperature and density by lattice QCD simulations adopting a histogram method. The quark mass dependence and the chemical potential dependence of the nature of phase transition are investigated…
The existence of a body centered tetragonal phase of Cu has been investigated in this manuscript when the single crystal FCC Cu is subjected to both high pressure and high temperature. The results have been demonstrated through DFT…
We study the quark deconfinement phase transition in hot $\beta$-stable hadronic matter. Assuming a first order phase transition, we calculate the enthalpy per baryon of the hadron-quark phase transition. We calculate and compare the…
Depending on the volume fraction and interparticle interactions, colloidal suspensions can form different phases, ranging from fluids, crystals, and glasses to gels. For soft microgels that are made from thermoresponsive polymers, the…
Difference of degeneracy of the low-spin (LS) and high-spin (HS) states causes interesting entropy effects on spin-crossover phase transitions and charge transfer phase transitions in materials composed of the spin-crossover atoms.…
Hydrogen at extreme temperatures and pressures is ubiquitous throughout our universe and naturally occurs in a variety of astrophysical objects. In addition, it is of key relevance for cutting-edge technological applications, with inertial…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…
In piezoelectric ceramics the changes in the phase stabilities versus stress and temperature in the vicinity of the phase boundary play a central role. The present study was dedicated to the classical piezoelectric, lead-zirconate-titanate…
Elucidating the phase diagram of solid hydrogen is a key objective in condensed matter physics. Several decades ago, it was proposed that at low temperatures and high pressures, solid hydrogen would be a metal with a high superconducting…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $\gamma$-$\alpha$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume…
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…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
In this work we calculate the thermodynamic properties of hydrogen-helium plasmas with different mass fractions of helium by the direct path integral Monte Carlo method. To avoid unphysical approximations we use the path integral…
We report on the structural and superconducting properties of the intermetallic compound BaGaGe. We find that this material undergoes a structural second-order phase transition from the distorted AlB$_2$-type structure (1H, $a$ = 4.3254(2)…
The relativistic Hartree-BCS theory is applied to study the temperature dependence of nuclear shape and pairing gap for $^{166}Er$ and $^{170}Er$. For both the nuclei, we find that as temperature increases the pairing gap vanishes leading…