快速冷却条件下银的比热及玻璃化过程的分子动力学模拟

MOLECULAR DYNAMICS SIMULATIONS OF HEAT CAPACITY AND GLASS TRANSITION OF SILVER UNDER HIGH COOLING RATE

本文采用以嵌入原子模型为基础的分子动力学方法对液态银快速冷却条件下的比热及玻璃化过程进行了模拟，得到了银的比热及其与温度的关系．同时，对快速冷却条件下银的结构特性以及动力学特性进行模拟和分析，结果表明在所模拟的冷却速率下，银在从 １２００ Ｋ冷却到 １０００ Ｋ的过程中发生了玻璃化转变，其玻璃化温度在 １０００ Ｋ左右．

By using molecular dynamics technique, a series of simulations have been performed on the heat capacity and glass transition process of silver under high cooling rate. Potential functions based on embedded-atom method(EAM) have been adopted to describe the atomic interaction. The specific heat and it relation with temperature have been obtained. The static structure quantity and dynamic quanity have also been analyzed. All results show that the glass transition process of silver occurs from 1200 K to 1000 K, and the glass transition temperature is estimated to be 1000 K approximately.