Alloying effects and site occupancies of Re in the C14 Cr-based Laves phases: a first-principles study

被引：6
作者：
Zhang, Youjian [1 ]
Zhang, Jianxin [1 ]
Li, Pan [1 ]
Jin, Huixin [1 ]
Zhang, Wenyang [1 ]
Ma, Shiyu [1 ]
机构：
[1] Shandong Univ, Sch Mat Sci & Engn, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan, Shandong, Peoples R China
来源：
PHILOSOPHICAL MAGAZINE | 2018年 / 98卷 / 32期
基金：
中国国家自然科学基金;
关键词：
First principles; Laves phase; stability; site occupancy; bonding characteristics; CLOSE-PACKED PHASES; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; SIGMA-PHASE; STABILITY; SUPERALLOYS; DEFECTS; MO; SYSTEM; TA;
D O I：
10.1080/14786435.2018.1510189
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
First-principles calculations based upon the density functional theory have been carried out to investigate the alloying effects and site occupancies of Re in the C14 XCr2 (X = Nb, Ta, Ti, Zr, Hf) Laves phases. The calculated results indicate that Re tends to facilitate and participate in the formation of the Laves phases, generating X8Cr15Re accordingly. The partial density of states and charge density difference were analysed to reflect the bonding characteristics. For X8Cr15Re, the bonding between the doped Re and its nearest neighbour Cr atoms all show covalent characteristics, which contribute to the phase stability. The substitution of Re on X sites is energetically unfavourable due to the weak bonding between Re and its nearest neighbour X atoms.
引用
收藏
页码：2879 / 2895
页数：17
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