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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
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume16Issue:30Pages:15866-15873
AbstractIn 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.
description.department[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
KeywordCrystal-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
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73349
Collection中国科学院金属研究所
Recommended Citation
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.
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