用改进的嵌入原子方法势模拟金属熔化和基态性质
Reconciling simulated melting and ground-state properties of metals with a modified embedded-atom method potential
摘要：
我们提出了一种改进的嵌入原子方法型势，旨在协调模拟熔化和基态性质的金属通过经典的分子动力学。考虑到钛，镁，金，铂作为案例研究，我们表明，与修改后的力场进行的模拟产量定量正确的熔化温度的金属和它们的基态属性。结果表明，考虑原子间的长程相互作用对熔点的计算有明显的影响。引入的修改削弱的相互作用，在原子间的距离超过平衡一个由林德曼标准定义的特征振动幅度，从而允许正确的模拟熔化，同时保持其行为在附近的基态最小值。多体势的修正具有普遍性，可适用于具有不同电子结构特征的金属以及经历相变的许多不同分子和固态系统。
英文摘要：
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum as case studies, we demonstrate that simulations performed with the modified force field yield quantitatively correctly both the melting temperature of the metals and their ground-state properties. It is shown that the accounting for the long-range interatomic interactions noticeably affect the melting point assessment. The introduced modification weakens the interaction at interatomic distances exceeding the equilibrium one by a characteristic vibration amplitude defined by the Lindemann criterion, thus allowing for the correct simulation of melting, while keeping its behavior in the vicinity of the ground state minimum. The modification of the many-body potential has a general nature and can be applicable to metals with different characteristics of the electron structure as well as for many different molecular and solid state systems experiencing phase transitions.
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