面心立方金属中点缺陷的MAEAM模拟(英文)

Atomistic simulation of point defects in face centered cubic metals using MAEAM potential

将改进分析型嵌入原子法(MAEAM)模型与分子动力学模拟方法相结合,用能量最小化原理分析了面心立方金属Al、Ni、Cu、Ag、Au和Pb中的单空位、双空位及单自间隙原子3种点缺陷的稳定构型及其迁移规律.结果表明:最近邻双空位是双空位中惟一能够存在的构型,而且比单空位还容易迁移;尽管在4种构型的自间隙原子中,〈110〉哑铃状自间隙构型容易在Ni、Cu、Ag和Au中形成,体心自间隙构型也容易在Al和Pb中形成,但和单空位相比较还是较难形成的.

From the system energy minimization, the stable configuration and the rule of migration of mono-vacancy, di-vacancy and a single self-interstitial atom are analyzed using the modified analytical embedded atom method （MAEAM） combined with the molecular dynamics simulation in Al, Ni, Cu, Ag, Au and Pb. The results show that only the first-nearest neighbor di-vacancy is the stable configuration of di-vacancy. Compared with the mono-vacancy, the first-nearest neighbor di-vacancy is easy to migrate. In the four-type self-interstitial atoms, the 〈110〉 split configuration is favorable in Ni, Cu, Ag and Au, but the body-centered configuration is favorable in Al and Pb. However compared with mono-vacancy, the single self-interstitial atom is also difficult to form.