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.]
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
投稿时间:2017-08-01  修订日期:2017-11-16
中文关键词:  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
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)
中文摘要:
      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。
The Ordering Behavior and Mechanical Properties of Al3Sc-based Intermetallics with L12 Structure from First-principles Calculations
英文关键词:Al3(Sc0.75M0.25) intermetallics  ordering behavior  sublattice model  mechanical properties  first-principles calculations
英文摘要:
      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).
作者单位E-mail
周泽友 国家电网福建省电力有限公司电力科学研究院 zhouzeyou@126.com 
吴波 福州大学材料科学与工程学院 wubo@fzu.edu.cn 
郑小青 福建江夏学院  
胡康明 福州大学材料科学与工程学院  
陈开路 国家电网福建省电力有限公司电力科学研究院  
陈朝阳 国家电网福建省电力有限公司电力科学研究院  
陈彤 国家电网福建省电力有限公司电力科学研究院  
黄伟林 国家电网福建省电力有限公司电力科学研究院  
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