First-principles study of the influence of doping elements on phase stability, crystal and electronic structure of Al2Cu (胃) phase
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- 作者：Jianglong Gua ; Jing Baia ; b ; ; Yu Zhub ; Yi Qinb ; Huimin Gua ; c ; Yuchun Zhaia ; Peihua Maa
- 关键词：2219 aluminum alloy ; Al2Cu (胃) phase ; Site occupation ; Phase stability ; Crystal structure ; Electronic structure
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：111
- 期：Complete
- 页码：328-333
- 全文大小：1846 K
文摘
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Effects of trace elements in 2219 alloy on Al2Cu were calculated by ab initio.
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Trace elements behave differently on preferential site occupation for Al2Cu.
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Zr, Fe and Ti improve the structural stability of Al2Cu.
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Crystal and electronic structure of Al2Cu are influenced by the doping elements.
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Mn-doped Al2Cu demonstrates magnetism for its particular electronic structure.