Abstract
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave pseudopotential method. The materials possess better ductile behavior in comparison with a selection of layered MAX phases but the anisotropy is strong, particularly in NbRh3B. The Peierls stress, approximately 3-4 times larger than in MAX phases, show that dislocation movement may follow but with much reduced occurrences compared to MAX phases. The temperature and pressure dependence of bulk modulus, specific heats, thermal expansion coefficient, and Debye temperature are calculated for the first time for two of the three compounds using the quasi-harmonic Debye model with phononic effects for elevated temperature and pressure. The obtained results are discussed in comparison to the behavior of other related compounds. Further the features of optical functions obtained for the first time are discussed. The study reveals that the reflectivity is high in the IR-UV regions up to ~17.5 eV (YRh3B, ZrRh3B) and 20 eV (NbRh3B), thus showing promise as good coating materials.
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References
P. Rogl, L. Delong, J. Less-Common Met. 91, 97 (1983)
R.E. Schaak, M. Avdeev, W.L. Lee, G. Lawes, H.W. Zandbergen, J.D. Jorgensen, N.P. Ong, A.P. Ramirez, R.J. Cava, J. Solid State Chem. 177, 1244 (2004)
D. Music, Z. Sun, J.M. Schneider, Phys. Rev. B 71, 052104 (2005)
D. Music, J.M. Schneider, Appl. Phys. Lett. 88, 031914 (2006)
R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, Y. Kawazoe, Phys. Rev. B 76, 024105 (2007)
K. Yubuta, A. Nomura, K. Nakaima, T. Shishido, J. Alloys Compd. 471, 341 (2009)
K.T. He et al., Nature 411, 54 (2001)
H. Takei, N. Kobayashi, H. Yamauchi, T. Shishido, T. Fukase, J. Less-Common Met. 125, 233 (1986)
M.W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)
H. Yoo, M.W. Barsoum, T. El-Raghy, Nature 407, 581 (2000)
M.W. Barsoum, T. Zhen, S.R. Kalidinidi, M. Radovic, A. Murugaiah, Nat. Mater. 2, 107 (2003)
Z. Sun, R. Ahuja, J.M. Schneider, Phys. Rev. B 68, 224112 (2003)
Z. Sun, R. Ahuja, S. Li, J.M. Schneider, Appl. Phys. Lett. 83, 899 (2003)
D. Music, Z. Sun, R. Ahuja, J.M. Schneider, Phys. Rev. B 73, 134117 (2006)
M.W. Barsoum, T. El-Raghy, J. Am. Ceram. Soc. 79, 1953 (1996)
Z. Sun, Y. Zhou, Phys. Rev. B 60, 1441 (1999)
Z. Sun, Y. Zhou, M. Li, Corros. Sci. 43, 1095 (2001)
T. Shishido, J. Ye, K. Kudou, S. Okada, K. Obara, T. Sugawara, M. Oku, K. Wagatsuma, H. Horiuchi, T. Fukuda, J. Alloys Compd. 291, 52 (1999)
P. Ravindran, S. Sankaralingam, R. Asokamani, Phys. Rev. B 52, 12921 (1995)
D. Music, J.M. Schneider, Appl. Phys. Lett. 89, 121914 (2006)
F. Litimein, R. Khenata, A. Bouhemadou, Y. Al-Douri, S. Bin Omran, Mol. Phys. 110, 121 (2012)
R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, Y. Kawazoe, Comput. Mater. Sci. 36, 12 (2006)
S.J. Clark, M.D. Segall, M.J. Probert, C.J. Pickard, P.J. Hasnip, M.C. Payne, Z. Kristallogr. 220, 567 (2005)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
M.A. Blanco, E. Francisco, V. Luaña, Comput. Phys. Commun. 158, 57 (2004)
F. Birch, J. Geophy. Res. 83, 1257 (1978)
T. Shishido, Y. Ishizawa, J. Ye, S. Okada, K. Kudou, K. Iizumi, M. Oku, M. Tanaka, A. Yoshikawa, A. Nomura, T. Sugawara, S. Tozawa, K. Obara, S. Oishi, N. Kamegashira, T. Amano, R. Sahara, V. Kumar, H. Horiuchi, S. Kohiki, Y. Kawazoe, K. Nakajima, J. Alloys Compd. 408-412, 375 (2006)
S.F. Pugh, Philos. Mag. 45, 823 (1954)
D. Music, J.M. Schneider, J. Phys.: Condens. Matter 20, 055224 (2008)
I.R. Shein, A.L. Ivanovskii, Phys. Stat. Sol. B 248, 228 (2011)
M.T. Nasir, A.K.M.A. Islam, Comput. Mater. Sci. 65, 365 (2012)
M. Roknuzzaman, A.K.M.A. Islam, arXiv:1206.4514 [cond-mat.Supr-com], 2012
P. Lloveras, T. Casta’n, M. Porta, A. Planes, A. Saxena, Phys. Rev. Lett. 100, 165707 (2008)
C.M. Zener, Elasticity and Anelasticity of Metals (University of Chicago Press, Chicago, 1948)
G. Lu, in The Peierls-Nabarro Model of Dislocations: a Venerable Theory and its Current Development, Handbook of Materials Modeling, edited by S. Yip (Springer, Amsterdam, 2005), pp. 1–19
P. Cordier, T. Ungar, L. Zsoldos, G. Tichy, Nature 428, 837 (2004)
W. Zhang, Z. Li, X.R. Chen, L.C. Kai, F.Q. Jing, Chin. Phys. Lett. 25, 2603 (2008)
B. Zhou, R.J. Wang, Y.L. Zhang, F.Y. Li, R.C. Yu, C.Q. Jin, Chin. J. High Pressure Phys. 17, 157 (2003)
Materials Studio CASTEP manual © Accelrys 2010, http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html
S. Li, R. Ahuja, M.W. Barsoum, P. Jena, B. Johansson, Appl. Phys. Lett. 92, 221907 (2008)
R. Saniz, L. Ye, T. Shishidou, A.J. Freeman, Phys. Rev. B 74, 014209 (2006)
C.M.I. Okoye, J. Phys.: Condens. Mater. 15, 833 (2003)
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Hossain, M., Ali, M. & Islam, A. Rare earth rhodium borides RRh3B (R = Y, Zr, and Nb): mechanical, thermal and optical properties. Eur. Phys. J. B 85, 396 (2012). https://doi.org/10.1140/epjb/e2012-30799-0
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DOI: https://doi.org/10.1140/epjb/e2012-30799-0