| 合金化元素Ru和Re在Ni3Al中的相互作用及其对力学性质的影响 |
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| 引用本文： | 胡雪兰,王梦媛,孙小清,王亚如.合金化元素Ru和Re在Ni3Al中的相互作用及其对力学性质的影响[J].原子与分子物理学报,2023,40(2):026007-178. |
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| 作者姓名： | 胡雪兰 王梦媛 孙小清 王亚如 |
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| 作者单位： | 中国民航大学中欧航空工程师学院 |
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| 基金项目： | 中央高校基本科研业务费专项资金(3122018Z004)； |
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| 摘 要： | 采用基于密度泛函理论和广义梯度近似的第一原理方法，探究了Ru元素和Re元素在Ni3Al中的相互作用及其对力学性质的影响.计算表明：在绝大多数化学计量比范围内，Ru原子优先占据Ni3Al中的Ni位，Re原子优先占据Ni3Al中的Al位，Ru和Re易于聚集分布，占据近邻的Ni-Al原子对.通过差分电荷密度图和态密度图分析得到Ru和Re掺杂会与近邻Ni原子产生轨道相互作用，Ru和Re之间也会产生轨道相互作用.通过计算弹性模量，应用经验判据得到Ru的加入使得Ni3Al材料抗压缩能力和韧性明显增强，但硬度有所降低.而Ru、Re的同时加入使其抗压缩能力、韧性和硬度都有所增强.
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| 关 键 词： | 第一性原理 Ni3Al金属间化合物 Ru元素 Re元素 力学性质 |
| 收稿时间： | 2022/1/24 0:00:00 |
| 修稿时间： | 2022/2/15 0:00:00 |
The interaction of alloying elements Ru and Re in Ni3Al and its influence on mechanical properties |
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| Hu Xue-Lan,Wang Meng-Yuan,Sun Xiao-Qing and Wang Ya-Ru.The interaction of alloying elements Ru and Re in Ni3Al and its influence on mechanical properties[J].Journal of Atomic and Molecular Physics,2023,40(2):026007-178. |
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| Authors: | Hu Xue-Lan Wang Meng-Yuan Sun Xiao-Qing and Wang Ya-Ru |
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| Institution: | Civil Aviation University of China, Sino-European Institute of Aviation Engineering,Civil Aviation University of China, Sino-European Institute of Aviation Engineering,Civil Aviation University of China, Sino-European Institute of Aviation Engineering and Civil Aviation University of China, Sino-European Institute of Aviation Engineering |
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| Abstract: | Using the first principle method based on density functional theory and generalized gradient approximation, the interaction between Ru and Re elements in Ni3Al and its effect on mechanical properties were investigated. The calculation shows that in most stoichiometric ranges, Ru atoms preferentially occupy the Ni position in Ni3Al, Re atoms preferentially occupy the Al position in Ni3Al, Ru and Re are easy to aggregate and occupy the nearest Ni-Al atom pair. Through the analysis of differential charge density diagram and density of states diagram, it is found that Ru and Re doping will have orbital interaction with adjacent Ni atoms, and there will also be orbital interaction between Ru and Re. By calculating the elastic modulus and applying the empirical criterion, it is obtained that the addition of Ru significantly enhances the compression resistance and toughness of Ni3Al material, but the hardness decreases. The addition of Ru and Re at the same time enhances its compression resistance, toughness and hardness. |
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| Keywords: | first principles Ni3Al intermetallics Ru element Re element mechanical properties |
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