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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(英文),2019,47(3):879~884.[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,2019,47(3):879~884.]
The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations
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Received:August 01, 2017  Revised:November 16, 2017
DOI:
Key words: Al3(Sc0.75M0.25) intermetallics  ordering behavior  sublattice model  mechanical properties  first-principles calculations
Foundation item:国家自然科学基金资助项目(50971043,51171046); 福建省自然科学(2014J01176)
Author NameAffiliation
Zhou Zeyou,Wu Bo,Zheng Xiaoqing,Hu Kangming,Chen Kailu,Chen Chaoyang,chentong and huangweilin  
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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).