Main reinforcement effects of precipitation phase Mg2Cu3Si, Mg2Si and MgCu2 on Mg-Cu-Si alloys by ab initio investigation

被引:7
作者
Shi, Xue-Feng [1 ]
Wang, Hai-Chen [1 ]
Tang, Ping-Ying [2 ]
Tang, Bi-Yu [1 ]
机构
[1] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China
[2] Guangxi Teachers Educ Univ, Key Lab New Elect Funct Mat Guangxi Coll & Univ, Nanning 530023, Peoples R China
关键词
Mechanical properties; Electronic structure; Precipitation phase; Ab initio calculation; Reinforcement effect; ELASTIC PROPERTIES; MECHANICAL-PROPERTIES; 1ST PRINCIPLES; LAVES PHASE; ELECTRONIC-PROPERTIES; 1ST-PRINCIPLES; AL; STABILITY; PB; CA;
D O I
10.1016/j.physb.2017.07.023
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
To predict and compare the main reinforcement effects of the key precipitation phases Mg2Cu3Si, Mg2Si and MgCu2 in Mg-Cu-Si alloy, the structural, mechanical and electronic properties of these phases have been studied by ab initio calculations. The lowest formation enthalpy and cohesive energy indicate that Mg2Cu3Si has the strongest alloying ability and structural stability. The mechanical modulus indicates that Mg2Cu3Si has the strongest resistance to reversible shear/volume distortion and has maximum hardness. The characterization of brittle (ductile) behavior manifests that MgCu2 has favorable ductility. Meanwhile the evaluation of elastic anisotropy indicates that Mg2Si possesses elastic isotropy. Debye temperature prediction shows that Mg2Si and Mg2Cu3Si have better thermal stability. To achieve an unbiased interpretation on the phase stability and mechanical behavior of these precipitation phases, the density of states and differential charge densities are also analyzed. The current study deepens the comprehensive understanding of main reinforcement effects of these precipitation phases on Mg-Cu-Si alloys, and also benefits to optimize the overall performances of Mg-Cu-Si alloy from the hardness, ductility and thermal stability by controlling these second precipitation phases during the heat treatment process.
引用
收藏
页码:339 / 346
页数:8
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