标题：Alloying effects of refractory elements in the dislocation of Ni-based single crystal superalloys
作者：Ma, Shiyu; Zhang, Jianxin
作者机构：[Ma, Shiyu; Zhang, Jianxin] Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R Chi 更多
通讯作者地址：[Zhang, JX]Shandong Univ, Sch Mat Sci & Engn, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China.
来源：PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
关键词：Ni-based single crystal superalloys; Refractory elements; Alloying; effects; First-principles
摘要：The alloying effects of W, Cr and Re in the  (010) edge dislocation cores (EDC) of Ni-based single crystal superalloys are investigated using first-principles based on the density functional theory (DFT). The binding energy, Mulliken orbital population, density of states, charge density and radial distribution functions are discussed, respectively. It is clearly demonstrated that the addition of refractory elements improves the stability of the EDC systems. In addition, they can form tougher bonds with their nearest neighbour (NN) Ni atoms, which enhance the mechanical properties of the Ni-based single crystal superalloys. Through comparative analysis, Cr-doped system has lower binding energy, and Cr atom has evident effect to improve the systemic stability. However, Re atom has the stronger alloying effect in Ni-based single crystal superalloys, much more effectively hindering dislocation motion than W and Cr atoms.