Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-11-16 , DOI: 10.1016/j.cplett.2020.138187 Juze Jiang , Xiaoxun Zhang , Fang Ma , Sensen Dong , Wei Yang , Minghui Wu
Molecular dynamics (MD) was used to study the evolution of crystal structure of titanium (Ti) under different temperature damping parameter (Tdamp) values and heating/cooling rates. In the heating process, when the temperature reaches the melting point, the temperature of the system with lager Tdamp value decreases with the increase of average atomic potential energy. However, an increase in heating rate will cause the melting point to rise slightly. In the cooling process, a larger Tdamp value or a lower cooling rate is more conducive to the crystallization of Ti, which corresponding to the higher crystallization temperature.
中文翻译:
不同Tdamp值和加热/冷却速率下钛晶体结构演变的分子动力学模拟
分子动力学(MD)用于研究钛在不同温度阻尼参数(Tdamp)值和加热/冷却速率下的晶体结构的演变。在加热过程中,当温度达到熔点时,Tdamp值较大的系统温度会随着平均原子势能的增加而降低。然而,加热速率的增加将导致熔点略微升高。在冷却过程中,较大的Tdamp值或较低的冷却速率更有利于Ti的结晶,这对应于较高的结晶温度。