Variable-composition structural optimization and experimental verification of MnB3 and MnB4

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	Variable-composition structural optimization and experimental verification of MnB3 and MnB4
	H. Y. Niu; X. Q. Chen; W. J. Ren; Q. Zhu; A. R. Oganov; D. Z. Li; Y. Y. Li
	2014
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	16 期号:30 页码:15866-15873
摘要	In combination with variable-composition evolutionary algorithm calculations and first-principles calculations, we have systematically searched for all the stable compounds and their crystal structures in the extensively investigated binary Mn-B system. Our results have uncovered four viable ground-state compounds, with Mn2B, MnB, and MnB4, and previously never reported MnB3 and two metastable compounds, MnB2 and Mn3B4. Our calculations demonstrate that the early characterized mC10 structure of MnB4 showed dynamic instability with large imaginary phonon frequencies and, instead, a new mP20 structure is predicted to be stable both dynamically and thermodynamically, with a considerable energy gain and no imaginary phonon frequencies. The new MnB3 compound crystallizes in the monoclinic mC16 structure which lies 3.2 meV per atom below the MnB (oP8) <-> MnB4 (mP20) tie-line at T = 0 K. Furthermore, these proposed phases have been verified by our annealed samples after arc-melting synthesis and corresponding powder XRD measurements.
部门归属	[niu, haiyang ; chen, xing-qiu ; ren, weijun ; li, dianzhong ; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [niu, haiyang ; oganov, artem r.] moscow inst phys & technol, dolgoprudnyi 141700, moscow region, russia. [zhu, qiang ; oganov, artem r.] suny stony brook, ctr mat design, dept geosci, stony brook, ny 11794 usa. [oganov, artem r.] suny stony brook, inst adv computat sci, stony brook, ny 11794 usa. [oganov, artem r.] northwestern polytech univ, sch mat sci, xian 710072, peoples r china. ; 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 Prediction Superhard Rhenium Diboride Total-energy Calculations Wave Basis-set Tungsten Tetraboride Metal Borides 1st-principles Search Boron Principles
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/321006/73349
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Y. Niu,X. Q. Chen,W. J. Ren,et al. Variable-composition structural optimization and experimental verification of MnB3 and MnB4[J]. Physical Chemistry Chemical Physics,2014,16(30):15866-15873.
APA	H. Y. Niu.,X. Q. Chen.,W. J. Ren.,Q. Zhu.,A. R. Oganov.,...&Y. Y. Li.(2014).Variable-composition structural optimization and experimental verification of MnB3 and MnB4.Physical Chemistry Chemical Physics,16(30),15866-15873.
MLA	H. Y. Niu,et al."Variable-composition structural optimization and experimental verification of MnB3 and MnB4".Physical Chemistry Chemical Physics 16.30(2014):15866-15873.