Global structural optimization of tungsten borides

Physical Review Letters

Volumn 110, Issue 13, 2013, Pages

  Li, Quan ^a,b   Zhou, Dan ^a,b   Zheng, Weitao ^a   Ma, Yanming ^a   Chen, Changfeng ^b  

^a JILIN UNIVERSITY   (China)

^b UNIVERSITY OF NEVADA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL COMPOSITIONS; IN-DEPTH UNDERSTANDING; STRUCTURAL ASSIGNMENTS; SUPERHARD MATERIAL; THERMODYNAMICALLY STABLE; TUNGSTEN BORIDES;

BORIDES; MECHANICAL PROPERTIES; METASTABLE PHASES; STRUCTURAL OPTIMIZATION; TUNGSTEN;

TUNGSTEN COMPOUNDS;

EID: 84875755473     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.110.136403     Document Type: Article

References (47)

1. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, J. L. Ferreira, and A. J. Nelson, Science 311, 1275 (2006). SCIEAS 0036-8075 10.1126/science.1121813 (Pubitemid 43334714)
2. E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H.-k. Mao, and R. J. Hemley, Nat. Mater. 3, 294 (2004). NMAACR 1476-1122 10.1038/nmat1115
3. A. F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R. Hemley, and H.-k. Mao, Phys. Rev. Lett. 96, 155501 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett. 96.155501 (Pubitemid 43671448)
4. S. H. Tolbert, M. B. Weinberger, J. J. Gilman, S. M. Clark, S. H. Tolbert, and R. B. Kaner, J. Am. Chem. Soc. 127, 7264 (2005). JACSAT 0002-7863 10.1021/ja043806y (Pubitemid 40745985)
5. H. Y. Chung, M. B. Weinberger, J. B. Levine, A. Kavner, J.-M. Yang, S. H. Tolbert, and R. B. Kaner, Science 316, 436 (2007). SCIEAS 0036-8075 10.1126/science.1139322 (Pubitemid 46651491)
6. J. Q. Qin, D. He, J. Wang, L. Fang, L. Lei, Y. Li, J. Hu, Z. Kou, and Y. Bi, Adv. Mater. 20, 4780 (2008). ADVMEW 0935-9648 10.1002/adma.200801471
7. R. Mohammadi, A. T. Lech, M. Xie, B. E. Weaver, M. T. Yeung, S. H. Tolbert, and R. B. Kaner, Proc. Natl. Acad. Sci. U.S.A. 108, 10 958 (2011). PNASA6 0027-8424 10.1073/pnas.1102636108
8. M. Xie, R. Mohammadi, Z. Mao, M. M. Armentrout, A. Kavner, R. B. Kaner, and S. H. Tolbert, Phys. Rev. B 85, 064118 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.064118
9. Q. Gu, F. Krauss, and W. Steurer, Adv. Mater. 20, 3620 (2008). ADVMEW 0935-9648 10.1002/adma.200703025
10. E. Zhao, J. Meng, Y. Ma, and Z. Wu, Phys. Chem. Chem. Phys. 12, 13 158 (2010). PPCPFQ 1463-9076 10.1039/c004122j
11. R. F. Zhang, D. Legut, Z. J. Lin, Y. S. Zhao, H. K. Mao, and S. Veprek, Phys. Rev. Lett. 108, 255502 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108. 255502
12. H. Gou, Z. Li, L. M. Wang, J. Lian, and Y. Wang, AIP Adv. 2, 012171 (2012). AAIDBI 2158-3226 10.1063/1.3696721
13. M. Frotscher, W. Klein, J. Bauer, C.-M. Fang, J.-F. Halet, A. Senyshyn, C. Baehtz, and B. Albert, Z. Anorg. Allg. Chem. 633, 2626 (2007). ZAACAB 0044-2313 10.1002/zaac.200700376
14. Y. Liang, X. Yuan, and W. Zhang, Phys. Rev. B 83, 220102 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.220102
15. X.-Q. Chen, C. L. Fu, M. Krčmar, and G. S. Painter, Phys. Rev. Lett. 100, 196403 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.196403 (Pubitemid 351697470)
16. S. A. Gromilov, S. A. Kinelovskii, A. V. Alekseev, and I. B. Kirienko, J. Struct. Chem. 51, 1126 (2010). JSTCAM 0022-4766 10.1007/s10947-010-0171-3
17. J. Yang, H. Sun, and C. Chen, J. Am. Chem. Soc. 130, 7200 (2008). JACSAT 0002-7863 10.1021/ja801520v (Pubitemid 351813193)
18. C. Zang, H. Sun, J. S. Tse, and C. Chen, Phys. Rev. B 86, 014108 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.014108
19. R. Kiessling, Acta Chem. Scand. 1, 893 (1947). ACSAA4 0904-213X 10.3891/acta.chem.scand.01-0893
20. H. Itoh, T. Matsudaira, S. Naka, H. Hamamoto, and M. Obayashi, J. Mater. Sci. 22, 2811 (1987). JMTSAS 0022-2461 10.1007/BF01086475
21. S. Okada, K. Kudou, and T. Lundström, Jpn. J. Appl. Phys. 34, 226 (1995). JAPNDE 0021-4922 10.1143/JJAP.34.226
22. H. P. Woods, F. E. Wagner, Jr., and B. G. Fox, Science 151, 75 (1966). SCIEAS 0036-8075 10.1126/science.151.3706.75
23. M. Kayhan, E. Hildebrandt, M. Frotscher, A. Senyshyn, K. Hofmann, L. Alff, and B. Albert, Solid State Sci. 14, 1656 (2012). SSSCFJ 1293-2558 10.1016/j.solidstatesciences.2012.05.036
24. A. R. Oganov and V. L. Solozhenko, J. Superhard Mater. 31, 285 (2009). 1063-4576 10.3103/S1063457609050013
25. A. R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C. W. Glass, Z. Liu, T. Yu, O. O. Kurakevych, and V. L. Solozhenko, Nature (London) 457, 863 (2009). NATUAS 0028-0836 10.1038/nature07736
26. W. Zhou, H. Sun, and C. Chen, Phys. Rev. Lett. 105, 215503 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.215503
27. Y. Wang, J. Lv, L. Zhu, and Y. Ma, Phys. Rev. B 82, 094116 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.094116
28. Y. Wang, J. Lv, L. Zhu, and Y. Ma, Comput. Phys. Commun. 183, 2063 (2012). CPHCBZ 0010-4655 10.1016/j.cpc.2012.05.008
29. J. Lv, Y. Wang, L. Zhu, and Y. Ma, Phys. Rev. Lett. 106, 015503 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.015503
30. L. Zhu, Z. Wang, Y. Wang, G. Zou, H. Mao, and Y. Ma, Proc. Natl. Acad. Sci. U.S.A. 109, 751 (2012). PNASA6 0027-8424 10.1073/pnas.1119375109
31. H. Wang, J. Tse, K. Tanaka, T. Iitaka, and Y. Ma, Proc. Natl. Acad. Sci. U.S.A. 109, 6463 (2012). PNASA6 0027-8424 10.1073/pnas.1118168109
32. Y. Wang, H. Liu, J. Lv, L. Zhu, H. Wang, and Y. Ma, Nat. Commun. 2, 563 (2011). NCAOBW 2041-1723 10.1038/ncomms1566
33. L. Zhu, H. Wang, Y. Wang, J. Lv, Y. Ma, Q. Cui, Y. Ma, and G. Zou, Phys. Rev. Lett. 106, 145501 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.145501
34. Q. Li, H. Liu, D. Zhou, W. T. Zheng, Z. Wu, and Y. Ma, Phys. Chem. Chem. Phys. 14, 13 081 (2012). PPCPFQ 1463-9076 10.1039/c2cp41694h
35. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
36. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
37. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
38. A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.134106
39. A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 77, 184101 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.184101
40. X. Zhang, G. Trimarchi, and A. Zunger, Phys. Rev. B 79, 092102 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.092102
41. G. Ghosh, A. Van de Walle, and M. Asta, Acta Mater. 56, 3202 (2008). ACMAFD 1359-6454 10.1016/j.actamat.2008.03.006
42. B. Armas and F. Trombe, Sol. Energy Mater. 15, 67 (1973). SOEMDH 0038-092X 10.1016/0038-092X(73)90008-X
43. S. Stadler, R. P. Winarski, J. M. MacLaren, D. L. Ederer, J. vanEk, A. Moewes, M. M. Grush, T. A. Callcott, and R. C. C. Perera, J. Electron Spectrosc. Relat. Phenom. 110, 75 (2000). JESRAW 0368-2048 10.1016/S0368-2048(00)00158-4
44. L. Zhang, Y. Wang, T. Cui, Y. Li, Y. Li, Z. He, Y. Ma, and G. Zou, Phys. Rev. B 75, 144109 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.144109
45. P. A. Romans and M. P. Krug, Acta Crystallogr. 20, 313 (1966). ACCRA9 0365-110X 10.1107/S0365110X6600063X
46. C. Zang, H. Sun, and C. Chen, Phys. Rev. B 86, 180101 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.180101
47. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.110.136403 for structural details of these tungsten borides.