Energetics and electronic structure of Re and Ta in the gamma ' phase of Ni-based superalloys

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	Energetics and electronic structure of Re and Ta in the gamma ' phase of Ni-based superalloys
	S. Y. Wang; C. Y. Wang; J. H. Sun; W. H. Duan; D. L. Zhao
	2002
发表期刊	Physical Review B
ISSN	1098-0121
卷号	65 期号:3
摘要	By use of first-principles methods based on density functional theory, we study the alloying effect of Re and Ta in the gamma' phase of Ni-based superalloy. We find that when Re (Ta) is substituted for Al, the binding energy of the system obtained by the DMol method decreases by 2.55 eV (4.04 eV). This is accompanied by a small local lattice distortion (less than 1% of the calculated lattice constant). In contrast, when Re (Ta) is substituted for Ni, the binding energy of the system decreases by only 0.68 eV (I. I I eV), but there is a larger local lattice distortion (more than 3% of the calculated lattice constant). The transfer energies obtained by the DMol method show that both Re and Ta exhibit a strong Al site preference, which is in agreement with experimental and recent theoretical results. Using the discrete variational method, we calculate the interatomic energy, the charge distribution and the partial density of states. Both Re and Ta in the gamma' phase can strongly enhance the interatomic interaction between nearest neighboring atoms, as well as that between a nearest neighboring atom and the associated next nearest neighboring atom. However, the bonding between Re (Ta) itself and the host atoms is weak. We also examine the strong dependence of the binding energy on the substitution type by analyzing the interatomic energies, and discuss the charge distribution and the partial density of states for the systems in which Re (Ta) is substituted for Al.
部门归属	tsing hua univ, dept phys, beijing 100084, peoples r china. cent iron & steel res inst, beijing 100081, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;wang, sy (reprint author), tsing hua univ, dept phys, beijing 100084, peoples r china
关键词	Site Preference Ni3al Additions Magnetism Accurate Energy Substitution Molecules Stability
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WOS记录号	WOS:000173448900032
引用统计	被引频次：51[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36437
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wang,C. Y. Wang,J. H. Sun,et al. Energetics and electronic structure of Re and Ta in the gamma ' phase of Ni-based superalloys[J]. Physical Review B,2002,65(3).
APA	S. Y. Wang,C. Y. Wang,J. H. Sun,W. H. Duan,&D. L. Zhao.(2002).Energetics and electronic structure of Re and Ta in the gamma ' phase of Ni-based superalloys.Physical Review B,65(3).
MLA	S. Y. Wang,et al."Energetics and electronic structure of Re and Ta in the gamma ' phase of Ni-based superalloys".Physical Review B 65.3(2002).