论文标题
Lennard-Jones对的结构相晶体晶体模型
Structural phase-field crystal model for Lennard-Jones pair interaction potential
论文作者
论文摘要
提出了对任意对相互作用电位的结构相位场晶体（XPFC）模型的修改。研究了Lennard-Jones（LJ）电位的1D和2D结构的形成。发现所呈现结构的平衡晶格参数与通讯LJ-distance参数一致。 2D三角结构的晶格参数与1D中的周期性匹配，这与从各向同性液体中冻结的理论一致。数值获得的二维结构的XPFC相图可定性地再现经典的PFC图，并与LJ图的高温部分的熔化区域相吻合。
A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice parameters for the presented structures were found consistent to the correspondent LJ-distance parameters. The lattice parameter of 2D triangle's structure matches the periodical in 1D, which shown to be consistent with the theory of freezing from the isotropic liquids. Numerically obtained XPFC phase diagram of two-dimensional structures qualitatively reproduces classical PFC diagram and coincides with the melting region of high-temperature part of LJ diagram.
