Transition-metal-element dependence of ideal shear strength and elastic behaviors of γ′-Ni3Al: ab initio study to guide rational alloy design

被引:19
|
作者
Wen, Minru [1 ]
Xie, Xing [1 ]
Gao, Yifan [1 ]
Dong, Huafeng [1 ]
Mu, Zhongfei [2 ]
Wu, Fugen [3 ]
Wang, Chong-Yu [4 ]
机构
[1] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China
[2] Guangdong Univ Technol, Expt Teaching Dept, Guangzhou 510006, Guangdong, Peoples R China
[3] Guangdong Univ Technol, Sch Mat & Energy, Guangzhou 510006, Guangdong, Peoples R China
[4] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
基金
国家重点研发计划; 中国国家自然科学基金;
关键词
Transition-metal elements; Shear strength; Elastic behaviors; gamma '-Ni3Al; Ni-Based superalloys; ab initio calculations; MECHANICAL-PROPERTIES; THEORETICAL STRENGTH; OXIDATION RESISTANCE; SITE PREFERENCES; TEMPERATURE; NI3AL; RE; 1ST-PRINCIPLES; ADDITIONS; AL;
D O I
10.1016/j.jallcom.2019.07.284
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
When doped with transition-metal (TM) elements, modern commercial Ni-based superalloys achieve an extraordinary mechanical performance, including elastic behaviors and shear strength. By using density functional theory, the TM-element (3d:Sc-Zn, 4d:Y-Cd, 5d:Hf-Au) dependence of the elastic properties and the ideal shear strength of gamma'-Ni3Al were determined. According to the positive definiteness requirement of the elastic stiffness coefficients matrix, we present the necessary and sufficient mechanical stability in terms of Born criteria for a monoclinic crystal system. By examining the mechanical stability and calculating the stress-strain curve at every single strain, the shear behavior of pure Ni3Al in the weakest shear-slip system was investigated in detail. Our results show that the d-orbital occupancy of TM elements can affect the mechanical properties of the gamma' phase significantly when they occupy the Al site in Ni3Al, where the elements toward the center part of each series (e.g. V, Cr, Mn, Nb, Mo, Ru, Ta, W, Re, and Os) can enhance the elastic constants, elastic moduli, and shear strength. Elements at the beginnings and ends of the series (such as Cu, Zn, Y, Ag, Cd, and Au) will decrease the elastic properties and shear strength of gamma'-Ni3Al. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码:1260 / 1266
页数:7
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