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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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    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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[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,2019,48(3):879~884.]
DOI:10.12442/j. issn.1002-185X.20170678

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History
  • Received:August 01,2017
  • Revised:November 16,2017
  • Adopted:December 15,2017
  • Online: April 10,2019
  • Published: