Related papers: First-principles molecular dynamics study of deute…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
The diffusivity of hydrogen in cold-rolled pure iron is investigated using permeation and desorption methods. Electrochemical charging, electro-permeation and thermal desorption spectroscopy (TDS) experiments are conducted. Firstly, the…
Consistent descriptions of the equation of states, and information about transport coefficients of deuterium-tritium mixture are demonstrated through quantum molecular dynamic (QMD) simulations (up to a density of 600 g/cm$^{3}$ and a…
The molecular dynamics of solid benzene are extremely complex; especially below 77 K, its inner mechanics remain mostly unexplored. Benzene is also a prototypical molecular crystal that becomes energetically frustrated at low temperatures…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
High levels of deuterium fraction in N$_2$H$^+$ are observed in some pre-stellar cores. Single-zone chemical models find that the timescale required to reach observed values ($D_{\rm frac}^{{\rm N}_2{\rm H}^+} \equiv {\rm N}_2{\rm D}^+/{\rm…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and…
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
(Abridged). In this paper, we present results from a large set of numerical simulations that demonstrate that H2 formation occurs rapidly in turbulent gas. Starting with purely atomic hydrogen, large quantities of molecular hydrogen can be…
We present equation of state data of shock compressed hydrogen and deuterium. These have been calculated in the physical picture by using {\it ab initio} molecular dynamics simulations based on finite temperature density functional theory…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…