用分子动力学方法模拟零温下铜及其掺银或铋的晶界结构

MOLECULAR DYNAMICS SIMULATIONS OF GRAIN BOUNDARY STRUCTURES AT 0°K IN COPPER WITH SUBSTITUTIONAL IMPURITIES

摘要: 本文采用五参数对势和固定体积的假定,应用分子动力学方法模拟了零温下纯Cu、Cu-Ag和Cu-Bi合金的晶界弛豫结构,计算结果表明,在上述情况下,原子分布在平行晶界面的两个方向是周期性的,在垂直晶界面的方向是镜面对称的。两种合金弛豫结构与纯铜的结构差别不大,铋原子周围的铜原子离铋原子较近,而银原子周围的铜原子离银原子较远。
- 分子动力学 /
- 晶界 /
- 铜 /
- 合金
Abstract: The 0°K relaxed structures of grain boundaries in Cu and its alloys (Cu-Ag, Cu-Bi) were simulated with molecular dynamics method by using a five-parameter potential and constant volume assumption.In these cases, the results showed that the atomic distribution was periodic in the two directions paralled to the grain boundary and it was mirror-symmetric in the direction perpendicular to the boundary. The difference between relaxed structures of Cu and its alloys was small, nevertheless, the host atoms were cl...
- molecular dynamics /
- grain boundary /
- copper /
- alloy