摘要
采用分子动力学方法对500个金属Cu原子的模型体系在熔化及晶化过程中的结构组态、能量变化进行了计算机模拟研究。原子间作用势采用FS势,模拟结果表明:在连续升温过程中,金属Cu在1444K熔化;在较慢冷却条件下,液Cu在1014K结晶;在较快冷速条件下,液Cu形成非晶态,从能量的角度分析了模拟过程中温度变化速率对结果的影响。
The structure and energy of the system formed by 500 Cu-atoms controlled by the period boundary condition have been studied by the molecular dynamics simulation in the melting and solidification process, in which the FS potential was used. The conclusion obtained is that the melting point of Cu is 1444 K at continuous heating process, the crystallized point is 1014 K at slower cooling rate and the non-crystalline phase will be formed at faster cooling rate. In the end, the influence of the temperature changing rate has been analyzed from a view of the total energy changing, and the relationship between the microstructure and the system total energy has been pointed out.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第3期251-256,共6页
Acta Metallurgica Sinica
基金
国家自然科学基金50071028
山东省自然科学基金Y2002F11
关键词
分子动力学模拟
FS多体作用势
熔化
晶化
molecular dynamics simulation
FS potential
melting process
solidification process
