相关论文: Quantum molecular dynamics simulations of lithium …

The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…

Temperature-driven polyamorphism has been reported in various supercooled liquids and glasses. The dynamical and structural routes followed by the system during such crossovers are however not universal and appear to be related to intrinsic…

The mechanisms of lithium electrodeposition, which overwhelmingly affect lithium metal battery performance and safety, remain insufficiently understood due to its electrochemical complexity. Novel, non-destructive and in situ techniques to…

The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…

We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…

We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…

High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure…

The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…

The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…

We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for…

We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…

A general theory for the melting of two dimensional solids explaining the universal and non-universal properties is an open problem up to date. Although the celebrated KTHNY theory have been able to predict the critical properties of the…

We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…

We develop a thermodynamically consistent chemo-thermo-mechanical model for the $\beta\rightarrow\delta$ phase transition of energetic HMX crystals. In contrast to previous models, which either considered specific heat to be a constant or…

We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…

The existence of a 'crossover region' in glass-forming liquids has long been considered as a general phenomenon that is as important as the glass transition. One potential origin for the crossover behavior is a liquid-to-liquid phase…

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…

In the present paper we study the thermodynamic properties of superionic conductor $SrCl_2$ at high temperatures by means of molecular dynamics method. Firstly, we calculate the melting line. Then we compute the equations of state and the…

We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…

Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…