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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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1.国家电网福建省电力有限公司电力科学研究院;2.福州大学材料科学与工程学院;3.福建江夏学院

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国家自然科学基金资助项目(50971043,51171046); 福建省自然科学(2014J01176)


The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations
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1.State Grid Fujian Electric Power Research Institute;2.Fuzhou University;3.College of Engineering,Fujian Jiangxia University

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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。

    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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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,2019,47(3):879~884.[Zhou Zeyou, Wu Bo, Zheng Xiaoqing, Hu Kangming, Chen Kailu, Chen Chaoyang, chentong, huangweilin. The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations[J]. Rare Metal Materials and Engineering,2019,47(3):879~884.]
DOI:10.12442/j. issn.1002-185X.20170678

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  • 收稿日期:2017-08-01
  • 最后修改日期:2017-11-16
  • 录用日期:2017-12-15
  • 在线发布日期: 2019-04-10
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