相关论文: Equation of state and strength of diamond in high …

A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…

Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…

We present a phenomenological model and Finite Element simulations to describe the depth variation of mass density and strain of ion-implanted single-crystal diamond. Several experiments are employed to validate the approach: firstly,…

A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…

On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…

We construct the equation of state (EOS) of dense matter covering a wide range of temperature, proton fraction, and density for the use of core-collapse supernova simulations. The study is based on the relativistic mean-field (RMF) theory,…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic…

We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…

We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…

The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science…

Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…

Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…

We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…

Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and…

We study the influence of equation-of-state (EOS) model on the interpretation of electrical conductivity measurements in strongly coupled plasma of tungsten by Korobenko et al. (2002 Plasma Physics Reports 28(12) 1008--1016). Three…

In astrophysics as well as in hadron physics progress has recently been made on the determination of the hadronic equation of state (EOS) of compressed matter. The results are contradictory, however. Simulations of heavy ion reactions are…

Numerical simulations of high energy-density experiments require equation of state (EOS) models that relate a material's thermodynamic state variables -- specifically pressure, volume/density, energy, and temperature. EOS models are…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…