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With the first-principles density functional theory, based on ultra-soft psuedopotential method, the structure, elastic, and electronic structure properties of WC-type RexW1－xC(x=1, 0.25, 0.75, 0), Re0.5Os0.5C, and Os0.5W0.5C were studied. It was found that the shear modulus of Re0.25W0.75C is higher than that of all synthesized and theoretically predicted 5d transition metal carbides. An analysis of Mulliken population of the bond between transition metal and C atom shows that the large shear modulus of Re0.25W0.75C is mainly due to the strong covalent Re—C interaction. The low value of the density of states on the Fermi level indicates the high stability of Re0.25W0.75C. The excellent elastic property and high stability suggest that hexagonal Re0.5W0.5C can be an ultra-hard material. We hope our calculations can stimulate the experimental research to synthesize it.
[1] Kaner R B, Gilman J J, Tolbert S H 2005 Science 308 1268
[2] Ono S, Kikegawa T, Ohishi Y 2005 Solid State Commun.133 55
[3] Fan C Z, Zeng S Y, Zhan Z J, Liu R P, Wang W K, Zhang P, Yao Y G 2006 Appl. Phys. Lett. 89 071913
[4] Guo X, Xu B, He J, Yu D, Liu Z, Tian Y J 2008 Appl. Phys. Lett. 93 041904
[5] Gao H, Hou L, Zhang J, Gao F 2008 Appl. Phys. Lett. 92 241901
[6] Wang Y X 2008 Phys. Status Solidi RRL 2 126
[7] Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620
[8] Du X P, Wang Y X 2009 Phys. Status Solidi RRL 3 106
[9] Hohenberg P, Kohn W 1964 Phys. Rev. B 36 864
[10] Vanderbilt D 1990 Phys. Rev. B 41 7892
[11] Wang S Y, Duan G Y, Qiu J H, Jia Y, Chen L Y 2006 Acta Phys. Sin. 55 1979 (in Chinese) [王松有、段国玉、邱建红、贾 瑜、陈良尧 2006 55 1979]
[12] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese) [许红斌、王渊旭 2009 58 5645]
[13] Zhu J, Yu J X, Wang Y J, Chen X R, Jiang F Q 2008 Chin. Phys. B 17 2216
[14] Zhang X, Chen Z, Fan C, Ma M, Liu R 2009 Phys. Status Solidi RRL 3 299
[15] Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese) [刘娜娜、宋仁伯、孙翰英、杜大伟 2008 57 7145]
[16] Zhao W J, Wang Y X 2009 Chin. Phys. B 18 3934
[17] Hill R 1952 Proc. Phys. Soc. London 65 349
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[1] Kaner R B, Gilman J J, Tolbert S H 2005 Science 308 1268
[2] Ono S, Kikegawa T, Ohishi Y 2005 Solid State Commun.133 55
[3] Fan C Z, Zeng S Y, Zhan Z J, Liu R P, Wang W K, Zhang P, Yao Y G 2006 Appl. Phys. Lett. 89 071913
[4] Guo X, Xu B, He J, Yu D, Liu Z, Tian Y J 2008 Appl. Phys. Lett. 93 041904
[5] Gao H, Hou L, Zhang J, Gao F 2008 Appl. Phys. Lett. 92 241901
[6] Wang Y X 2008 Phys. Status Solidi RRL 2 126
[7] Gu Q, Krauss G, Steurer W 2008 Adv. Mater. 20 3620
[8] Du X P, Wang Y X 2009 Phys. Status Solidi RRL 3 106
[9] Hohenberg P, Kohn W 1964 Phys. Rev. B 36 864
[10] Vanderbilt D 1990 Phys. Rev. B 41 7892
[11] Wang S Y, Duan G Y, Qiu J H, Jia Y, Chen L Y 2006 Acta Phys. Sin. 55 1979 (in Chinese) [王松有、段国玉、邱建红、贾 瑜、陈良尧 2006 55 1979]
[12] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese) [许红斌、王渊旭 2009 58 5645]
[13] Zhu J, Yu J X, Wang Y J, Chen X R, Jiang F Q 2008 Chin. Phys. B 17 2216
[14] Zhang X, Chen Z, Fan C, Ma M, Liu R 2009 Phys. Status Solidi RRL 3 299
[15] Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese) [刘娜娜、宋仁伯、孙翰英、杜大伟 2008 57 7145]
[16] Zhao W J, Wang Y X 2009 Chin. Phys. B 18 3934
[17] Hill R 1952 Proc. Phys. Soc. London 65 349
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