相关论文: Body centered phase of Cu at high temperature and …
Single crystal Cu when shock loaded in certain direction for a certain narrow range of piston velocities undergoes a structural phase transition from face-centered cubic to different body-centered phases. Based on molecular dynamic…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
LiCu_2O_2 single crystals were studied in the temperature range 300-1100 K by means of heating-cooling curves of differential thermal analysis (DTA), thermogravimetry (TG), X-ray powder diffraction and electrical measurements. A reversible…
The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable…
The effect of Cu substitution on the stability of the CuMnAs tetragonal phase was studied both experimentally and by ab initio calculations. Polycrystalline samples with various compositions Cu$_{1+x}$Mn$_{1-x}$As $(x = 0 - 0.5)$ were…
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…
A face-centered cubic (FCC) phase in electro-polished specimens for transmission electron microscopy of commercially pure titanium has sometimes been reported. Here, a combination of atom-probe tomography, scanning transmission electron…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Realisation of the tetragonal phase of $Cs_2CuCl_4$ is possible using specific crystal growth conditions at a temperature below $281K$. This work deals with the comparison of the magnetic susceptibility and the magnetization of this new…
This article reports the experimentally clarified crystal structure of a recently discovered sulfur hydride in high temperature superconducting phase which has the highest critical temperature Tc over 200 K which has been ever reported. For…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
We report single phase superconducting face centered cubic (FCC) intermetallic high entropy alloys (HEAs) synthesized via splat cooling. The single phase materials fall at electron counts in the HEA superconductor alloy family where…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Cu is an ubiquitous material used in industry for its great thermal and electrical properties. Studying the high-pressure high temperature properties of copper (Cu) is relevant for nuclear fusion research as projectiles and flyers used in…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
Much scientific and practical interest is currently focused on the atomic-scale mechanical behaviors of metallic nanocrystals with different crystal structures at room temperature, while the high-temperature plastic deformation in tungsten…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…