| L12型Al3Sc基金属间化合物有序化行为和力学性能的第一性原理计算 |
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| 引用本文： | 周泽友,吴波,郑小青,胡康明,陈开路,陈朝阳,陈彤,黄伟林.L12型Al3Sc基金属间化合物有序化行为和力学性能的第一性原理计算[J].稀有金属材料与工程,2019,48(3):879-884. |
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| 作者姓名： | 周泽友 吴波 郑小青 胡康明 陈开路 陈朝阳 陈彤 黄伟林 |
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| 作者单位： | 国家电网福建省电力有限公司电力科学研究院,福州大学材料科学与工程学院,福建江夏学院,福州大学材料科学与工程学院,国家电网福建省电力有限公司电力科学研究院,国家电网福建省电力有限公司电力科学研究院,国家电网福建省电力有限公司电力科学研究院,国家电网福建省电力有限公司电力科学研究院 |
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| 基金项目： | 国家自然科学基金资助项目(50971043,51171046); 福建省自然科学(2014J01176) |
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| 摘 要： | 本文采用亚晶格模型,辅助以第一性原理总能计算,研究了L12型Al3Sc基金属间化合物中元素的占位有序化行为和力学性能。结果表明：Al3Sc合金呈现完全有序化,其中Al占据3c亚晶格位置,Sc占据1a亚晶格位置；L12-Al3(Sc0.75M0.25)金属间化合物(M=Y、Ti、Zr和Hf)也呈现完全有序化,第三组元M均只占据1a亚晶格位置,这些元素的占位行为均不受温度的影响。L12-Al3(Sc0.75M0.25)金属间化合物均满足力学稳定性条件。M为Y时,L12-Al3(Sc0.75M0.25)金属间化合物的剪切模量、体弹模量和杨氏模量和硬度下降；M为Ti、Zr或Hf时,随着原子半径增大,剪切模量、体弹模量、杨氏模量和硬度逐渐降低,其中Ti的加入可使L12-Al3(Sc0.75M0.25)金属间化合物的塑性和韧性达到最好。
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| 关 键 词： | Al3(Sc0.75M0.25)金属间化合物 占位有序化行为 亚晶格模型 力学性能 第一性原理计算 |
| 收稿时间： | 2017/8/1 0:00:00 |
| 修稿时间： | 2017/11/16 0:00:00 |
The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations |
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| Zhou Zeyou,Wu Bo,Zheng Xiaoqing,Hu Kangming,Chen Kailu,Chen Chaoyang,chentong and huangweilin.The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations[J].Rare Metal Materials and Engineering,2019,48(3):879-884. |
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| Authors: | Zhou Zeyou Wu Bo Zheng Xiaoqing Hu Kangming Chen Kailu Chen Chaoyang chentong and huangweilin |
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| Affiliation: | State Grid Fujian Electric Power Research Institute,Fuzhou University,College of Engineering,Fujian Jiangxia University,Fuzhou University,State Grid Fujian Electric Power Research Institute,State Grid Fujian Electric Power Research Institute,, |
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| Abstract: | The ordering behavior and the mechanical properties come from the doped element of the L12 type Al3Sc-based intermetallics were studied by using sublattice model supported with first-principles calculations. The results show that the intermetallics Al3Sc is fully ordered intermetallics, where Al atoms always occupy the 3c sublattice and Sc atoms always occupy the 1a sublattice. L12-Al3(Sc0.75M0.25) intermetallics(where M=Y, Ti, Zr and Hf)is fully ordered intermetallics, where M always occupy the 1a sublattice. The site preferences of these alloying elements are independent of the heat treatment temperature. L12-Al3(Sc0.75M0.25) intermetallics satisfy the mechanical stability conditions.The shear modulus, elastic modulus, young"s modulus and the hardness of L12-Al3(Sc0.75Y0.25) intermetallics are are smaller than L12-Al3Sc. The shear modulus, elastic modulus, young"s modulus and the hardness of L12-Al3(Sc0.75M0.25) intermetallics, where M=Ti, Zr or Hf, decrease with the increasing of the atomic radius. L12-Al3(Sc0.75Ti0.25) has the best plasticity and toughness compared with other L12-Al3(Sc0.75M0.25). |
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| Keywords: | Al3(Sc0 75M0 25) intermetallics ordering behavior sublattice model mechanical properties first-principles calculations |
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