Computational materials discovery: the case of the W-B system

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	Computational materials discovery: the case of the W-B system
	X. Y. Cheng; X. Q. Chen; D. Z. Li; Y. Y. Li
	2014
发表期刊	Acta Crystallographica Section C-Crystal Structure Communications
ISSN	0108-2701
卷号	70 页码:85-U50
摘要	By means of variable-compositional evolutionary algorithms, in combination with first-principles calculations, the compositions, structures and mechanical properties of the W-B system have been theoretically investigated. As well as confirming the experimental observations (including their crystal structures) for the four known compounds W2B, WB, WB2 and WB3, the new stable compoundW(8)B(7) and two nearly stable compounds, W2B3 and WB4, have also been predicted in the ground state. The elastic properties and estimated Vickers hardnesses of all these borides have been systematically derived. The results show that, among these borides, hP6-WB2 exhibits the largest ultra-incompressibility along the c axis, with the highest C-33 value (953 GPa, comparable with that of the most incompressible diamond). hP16-WB3 exhibits the highest hardness of 36.9 GPa, in good agreement with the experimentally measured data from 28.1 to 43.3 GPa, close to the superhard threshold, and oC8-WB shows the highest bulk modulus of about 350 GPa. The new stable compound W8B7 crystallizes in the monoclinic mP15 phase, with infinite zigzag B chains running parallel to the W-atom layers, resulting in a relatively high estimated hardness of 19.6 GPa. The anisotropic Young's modulus E and torsion shear modulus Gt have been derived for both oC8-WB and hP16-WB3. The current state of research and the historic inconsistency of the W-B system are briefly summarized, in particular clarifying the fact that the previous experimentally attributed hP20-WB4 is in fact the defect-containing hP16-WB3.
部门归属	[cheng, xi-yue ; chen, xing-qiu ; li, dian-zhong ; li, yi-yi] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, liaoning, peoples r china. ; chen, xq (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china. ; xingqiu.chen@imr.ac.cn
关键词	Computational Materials Discovery Crystal Structure Tungsten Borides Phase Stabilities Mechanical Properties Density Functional Theory Variable-compositional Evolutionary Search Crystal-structure Prediction Initio Molecular-dynamics Total-energy Calculations Transition-metal Borides Augmented-wave Method Tungsten Tetraboride Mechanical-properties Superhard Materials Solid-solutions Single-crystal
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72539
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Y. Cheng,X. Q. Chen,D. Z. Li,et al. Computational materials discovery: the case of the W-B system[J]. Acta Crystallographica Section C-Crystal Structure Communications,2014,70:85-U50.
APA	X. Y. Cheng,X. Q. Chen,D. Z. Li,&Y. Y. Li.(2014).Computational materials discovery: the case of the W-B system.Acta Crystallographica Section C-Crystal Structure Communications,70,85-U50.
MLA	X. Y. Cheng,et al."Computational materials discovery: the case of the W-B system".Acta Crystallographica Section C-Crystal Structure Communications 70(2014):85-U50.