相关论文: Quantum molecular dynamics simulations of lithium …
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
It is claimed that all of the pressure scales of the reported melting curves derived by diamond anvil cell experiments require a correction which takes into account the pressure thermal shift, where vanadium is an illustrative example. The…
The work functions of 7Li and 6Li metals have been measured as a function of temperature, by using photoionization of pure isolated metal nanoparticles in a beam. These data reveal a marked isotope effect in the temperature variation of…
We describe the generation and properties of a cryogenic beam of $^7$Li$_2$ dimers from sublimation of a neon matrix where lithium atoms have been implanted via laser ablation of solid precursors of metallic lithium or lithium hydride…
A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…
Large-scale simulations have been performed on the current-driven two-dimensional XY gauge glass model with resistively-shunted-junction dynamics. It is observed that the linear resistivity at low temperatures tends to zero, providing…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
Frequency-dependence of specific heat in supercooled hard sphere liquid is computed using quantum mode-coupling theory (QMCT). Mode-coupling equations are solved using recently proposed perturbative method that allows to study relaxation in…
The kinetic energy variation of emitted light clusters has been employed as a clock to explore the time evolution of the temperature for thermalizing composite systems produced in the reactions of 26A, 35A and 47A MeV $^{64}$Zn with…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
The properties of liquid helium have always been a fascinating subject to scientists. The phonon theory of liquids taking into account liquid non-static shear rigidity is employed here for studying internal energy and heat capacity of…
We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
We have carried out extensive isokinetic {\it ab initio} molecular dynamic simulations to investigate the finite temperature properties of the impurity doped cluster Li$_6$Sn along with the host cluster Li$_7$. The data obtained from about…
Adsorption of para-hydrogen films on Alkali metals substrates at low temperature is studied theoretically by means of Path Integral Monte Carlo simulations. Realistic potentials are utilized to model the interaction between two…
A pressure-induced simultaneous metal-insulator transition (MIT) and structural-phase transformation in lithium hydride with about 1% volume collapse has been predicted by means of the local density approximation (LDA) in conjunction with…