Calculation of theoretical strengths and bulk moduli of bcc metals

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	Calculation of theoretical strengths and bulk moduli of bcc metals
	Y. Song; R. Yang; D. Li; W. T. Wu; Z. X. Guo
	1999
发表期刊	Physical Review B
ISSN	0163-1829
卷号	59 期号:22 页码:14220-14225
摘要	A first-principles method based on the local-density approximation using discrete variational clusters has been used to study the electronic structure of bcc metals, Li, Na, K, VI Nb, Ta, Cr, Mo, end W. The binding energy of these metals was calculated, and the relationship! between the binding energy and the volume of a unit cell for a given metal was determined. The results show that the contribution of the interaction beyond the third nearest-neighbor atoms to the binding energy is small for transition metals, but large for alkali metals, The theoretical triaxial tensile strength and bull; modulus of these metals were estimated from the electronic structure and binding-energy calculations. The present results of the bulk modulus for Li, Na, K, Nb, Tu, Mo, and W are in good agreement with experiments and other available theoretical data, but the bulk modulus for V and Cr is somewhat overestimated. The theoretical strength obtained in the present work is in good agreement with the results of the linear muffin-tin-orbitals method. [S0163-1879(99)14521-1].
部门归属	acad sinica, inst met res, titanium alloy lab, shenyang 110015, peoples r china. acad sinica, inst corros & protect met, state key lab corros & protect, shenyang 110015, peoples r china. univ london queen mary & westfield coll, dept mat, london e1 4ns, england.;song, y (reprint author), acad sinica, inst met res, titanium alloy lab, 72 wenhua rd, shenyang 110015, peoples r china
关键词	Density Potentials Accurate Energy
URL	查看原文
WOS记录号	WOS:000080780700014
引用统计	被引频次：42[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/321006/37488
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Song,R. Yang,D. Li,et al. Calculation of theoretical strengths and bulk moduli of bcc metals[J]. Physical Review B,1999,59(22):14220-14225.
APA	Y. Song,R. Yang,D. Li,W. T. Wu,&Z. X. Guo.(1999).Calculation of theoretical strengths and bulk moduli of bcc metals.Physical Review B,59(22),14220-14225.
MLA	Y. Song,et al."Calculation of theoretical strengths and bulk moduli of bcc metals".Physical Review B 59.22(1999):14220-14225.