相关论文: Bulk Aluminum at High Pressure: A First-Principles…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We present a combined theoretical and experimental study of the high-pressure behavior of thallium. X-ray diffraction experiments have been carried out at room temperature up to 125 GPa using diamond-anvil cells, nearly doubling the…
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…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
We report high-pressure magnetization and $^{35}$Cl NMR studies on $\alpha$-RuCl$_3$ with pressure up to 1.5~GPa. At low pressures, the magnetic ordering is identified by both the magnetization data and the NMR data, where the $T_N$ shows a…
High-sensitivity $^{27}$Al nuclear magnetic resonance (NMR) measurements of aluminum metal under hydrostatic pressure of up to 10.1 GPa reveal an unexpected negative curvature in the pressure-dependence of the electronic density of states…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
The extended Hubbard Hamiltonian on a bcc lattice is studied at half-filling and for a finite hopping between next-nearest-neighbours, in mean-field approximation. An ionic insulating broken-symmetry phase is predicted for any hydrogenoid…
At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its…
Pressure dependence of the thermodynamic critical field $B_{\mathrm{c}}$ in elemental aluminum was studied by means of the muon-spin rotation/relaxation technique. Pressure enhances the deviation of $B_{\mathrm{c}}(T)$ from the parabolic…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
Synchrotron x-ray diffraction experiments have been carried out on Eu metal at ambient temperature to pressures as high as 92 GPa (0.92 Mbar). Following the well-known bcc-to-hcp transition at 12 GPa, a mixed phase region is observed from…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero…