Molecular‐dynamics investigation of solid–liquid coexistence
Molecular‐dynamics investigation of solid–liquid coexistence
复制标题
固液共存的分子动力学研究
DOI：
10.1063/1.436246
复制
发表时间：
1978
影响因子：
4.4
通讯作者：
T. Schneider
中科院分区：
文献类型：
--
作者：
Y. Hiwatari;E. Stoll;T. Schneider
本文首次采用分子动力学方法对fcc晶体固液界面进行了模拟，模型中的粒子间相互作用采用纯排斥对势描述：φ（r）= 4 e [（σ/r）12 −（σ/r）6]+e，其中r？21/6σ，φ=0。我们已经表明，势能与层[平行于（100）平面]的轮廓在界面区域急剧变化。还计算了不同温度下，包括过热和过冷状态的固相和液相的轮廓的时间变化。
Molecular‐dynamics simulation of a crystalline fcc solid–liquid interface has been carried out for the first time for a three‐dimensional model system with interparticle interaction described by a purely repulsive pair potential: φ (r) =4e[(σ/r)12 −(σ/r)6]+e for r?21/6σ, and φ=0 for r ≳21/6σ. We have shown that the profile of potential energies versus layers [parallel to (100) plane] varies steeply in the interfacial region. The time variation of the profile has also been calculated for different temperatures including the overheating and supercooling states of the solid and liquid phases.