## Al-Cu合金层错能的原子尺度模拟计算

Title    Simulated calculation of stacking fault energy  for Al-Cu alloy on the atomic scale
Abstract
Al-Cu alloy is a very important alloy , and stacking fault energy has an important impact on its performance. Therefore, the study of Al-Cu alloy stacking fault energy is very important for improving its performance. There are a lot of methods which research stacking fault energy. As a result obtained by various experimental methods are quite different from each otherand the heavy workload of experimental methods, the use of atomic-level simulation is necessary. This article uses the Embedded Atom Method.We select three EAM potential function, the Liu potential、Cai potential、 ADP potential, to study the stacking fault energy of Al crystal and the effect of Cu on Al stacking fault energy. Calculations show that: 1. The value of the intrinsic stacking fault energy is very close to the extrinsic stacking fault,but larger than the twin stacking fault； 2. When add a Cu atom in Al crystal, it has little effect on stacking fault energy；3. After adding different concentrations of Cu to Al crystal ,the stacking fault energy showed no significant variation. 源￥自%六:维;论-文'网=www.lwfree.cn
Keywords  Al-Cu alloy,  stacking fault energy,  potential function, Embedded Atom Method, fcc crystal

1 绪论    1
1.1 课题研究背景    1
1.2 研究现状    3
1.3 课题研究目的    4
2 Al-Cu势函数    5
2.1 势函数简介    5
2.2 EAM势    5
2.4  本文使用的势函数    6
3 层错能计算模型和方法    7
3.1 fcc晶体的层错理论    7
3.2  fcc晶体原子排列模型    9
3.3  层错能的计算    10

1 绪论

1.1 课题研究背景
1.1.1 Al合金简介

1.1.2 Al-Cu合金简介
Al-Cu合金是铝合金中重要的一类，用2×××表示Al-Cu系合金。Al-Cu系合金作为热处理型合金，有悠久的使用历史。铝铜合金系列常见牌号及化学成分见表1-1。 Al-Cu合金层错能的原子尺度模拟计算:http://www.lwfree.cn/cailiao/20180511/15537.html
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