相关论文: Bulk Aluminum at High Pressure: A First-Principles…

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 performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…

Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…

The properties of the superconducting state in calcium under the pressure at 120 GPa were analyzed. By using the imaginary axis Eliashberg equations it has been shown, that the Coulomb pseudopotential reaches the high value equal to 0.215.…

As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen…

Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to high-Tc hydrides) hydrostatic pressures. We have investigated…

Additively manufactured (AM) aluminum alloys with high strength and thermal stability have broad applications in turbine engines, vacuum pumps, heat exchangers, and many other industrial systems. Employing precipitates with an L1$_2$…

We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…

The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…

This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…

The recent report of pressure-induced structure transition and signature of superconductivity with Tc = 80 K above 14 GPa in the La3Ni2O7 crystals has garnered considerable attention. To further elaborate this discovery, we carried out…

Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…

Few-layer $\alpha$-In$_2$Se$_3$ has been studied under pressure using Raman spectroscopy in a diamond anvil cell up to 60 GPa (at room temperature). A combination of AFM and Raman was used to estimate the thickness of the specimens. While…

In order to probe the changes in the valence state and magnetic properties of Eu metal under extreme pressure, x-ray absorption near-edge spectroscopy, x-ray magnetic circular dichroism and synchrotron M\"ossbauer spectroscopy experiments…

High-pressure superconductivity in a rare-earth doped Ca0.86Pr0.14Fe2As2 single crystalline sample has been studied up to 12 GPa and temperatures down to 11 K using designer diamond anvil cell under a quasi-hydrostatic pressure medium. The…

The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient…

High pressure electrical resistance and x-ray diffraction measurements have been performed on ruthenium-doped Ba(Fe0.9Ru0.1)2As2, up to pressures of 32 GPa and down to temperatures of 10 K, using designer diamond anvils under…

We report on measurements of dissipation and frequency noise at millikelvin temperatures of nanomechanical devices covered with aluminum. A clear excess damping is observed after switching the metallic layer from superconducting to the…

Atomistic computations of the Peierls stress in fcc metals are relatively scarce. By way of contrast, there are many more atomistic computations for bcc metals, as well as mixed discrete-continuum computations of the Peierls-Nabarro type…

A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are…