Simulation of materials at the atomistic level is an important tool in studying microscopic
structures and processes. The atomic interactions necessary for the simulations are correctly …

The heat capacities at constant pressure and constant volume, and thermal expansivity are
calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide …

The structural and thermodynamic properties of GaN have been investigated systematically
using the molecular dynamics method with Buckingham potential. These properties …

To meet the requirement of large-scale simulation technics for Li-ion battery electrode
materials, we introduce the charge-transfer modified embedded-atom method (CT-MEAM) in …

利用分子动力学方法和Buckingham 经验势模型对重要半导体材料GaN 立方闪锌矿相的晶格
常数, 相变压力(从闪锌矿到岩盐结构), 热膨胀, 等温体模量, 定压热容等结构和热力学特性在300 …

The pressure–volume–temperature (P–V–T) relationship, lattice constant and isothermal
bulk modulus of ZnO with zinc-blende cubic structure are studied using the constant …

Shell model molecular dynamics (MD) method is used to predict the structure and
thermodynamic properties of MgO at high temperatures and high pressures using the …

Molecular dynamics (MD) simulations have been performed to investigate the effects of
pressure and temperature on the isothermal bulk modulus of CaO using pair-wise …

Second Grüneisen parameter q, and Debye temperature θD for NaCl-B1 under high
pressure has been achieved in this work by using two equations of state (Dodson EOS and …

The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were
estimated by using the constant temperature and pressure molecular dynamics technique …