Structure, bonding, and possible superhardness of CrB4

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	Structure, bonding, and possible superhardness of CrB4
	H. Y. Niu; J. Q. Wang; X. Q. Chen; D. Z. Li; Y. Y. Li; P. Lazar; R. Podloucky; A. N. Kolmogorov
	2012
发表期刊	Physical Review B
ISSN	1098-0121
卷号	85 期号:14
摘要	By electron and x-ray diffractionwe establish that the CrB4 compound discovered over 40 years ago crystallizes in the oP 10 (Pnnm) structure, in disagreement with previous experiments but in agreement with a recent first-principles prediction. The 3D boron network in this structure is a distorted version of the rigid carbon sp(3) network proposed recently for the high-pressure C-4 allotrope. Our systematic density functional theory analysis of the electronic, structural, and elastic properties in ten related transition metal TMB4 tetraborides (TM = Ti, V, Cr, Mn, Fe and Y, Zr, Nb, Mo, Tc) identifies CrB4 as the prime candidate to be a superhard material. In particular, the compound's calculated weakest shear and tensile stresses exceed 50 GPa, and its Vickers hardness is estimated to be 48 GPa. We compare the reported and estimated Vickers hardness for notable (super) hard materials and find that the CrB4 calculated value is exceptionally high for a material synthesizable under standard ambient-pressure conditions.
部门归属	[niu, haiyang; wang, jiaqi; chen, xing-qiu; li, dianzhong; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [lazar, petr; podloucky, raimund] univ vienna, ctr computat mat sci, a-1090 vienna, austria. [lazar, petr] palacky univ, dept phys chem, fac sci, reg ctr adv technol & mat, olomouc 77146, czech republic. [kolmogorov, aleksey n.] univ oxford, dept mat, oxford ox1 3ph, england.;chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;xingqiu.chen@imr.ac.cn
关键词	Crystal-structure Rhenium Diboride Pressure Boron Hardness Diamond Harder
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60173
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Y. Niu,J. Q. Wang,X. Q. Chen,et al. Structure, bonding, and possible superhardness of CrB4[J]. Physical Review B,2012,85(14).
APA	H. Y. Niu.,J. Q. Wang.,X. Q. Chen.,D. Z. Li.,Y. Y. Li.,...&A. N. Kolmogorov.(2012).Structure, bonding, and possible superhardness of CrB4.Physical Review B,85(14).
MLA	H. Y. Niu,et al."Structure, bonding, and possible superhardness of CrB4".Physical Review B 85.14(2012).