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HomeMaterials Science ForumMaterials Science Forum Vol. 817Thermal Properties and Transition Temperatures of...

Thermal Properties and Transition Temperatures of AlB₂-Type Diborides

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Abstract:

The thermal properties, cohesion and transition temperatures of 14 compounds in the AlB₂-type diborides have been calculated by first-principles. The obtained thermal properties, cohesion and transition temperatures T_c were compared with both available experimental data and other theoretical results. The relationship among enthalpy formation, bulk modulus and melting temperature in these diborides were further analyzed. The results illustrate that ZrB₂ is the most stable, and AuB₂ has the largest c/a ratio and it is also most unstable to a phase separation. It is observed that the diborides including Mg, Sc, and Hf series with a more negative enthalpy of formation have a larger bulk modulus and higher melting temperature. AuB₂ has higher electron-phonon coupling constant and hence possesses a higher T_c.

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Materials Science Forum (Volume 817)

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740-747

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https://doi.org/10.4028/www.scientific.net/MSF.817.740

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April 2015

Authors:

Ming Jun Peng, Yong Hua Duan*, Yong Sun

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Diborides, Enthalpy Formation, First-Principles, Transition Temperatures

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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[1] J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, J. Akimistu, Superconductivity at 39 K in magnesium diboride, Nature. 410(2001) 63-64.

DOI: 10.1038/35065039

[2] L. Ivanovskiia, Superconducting MgB2 and related compounds: synthesis, properties and electronic structure, Russ. Chem. Rev. 70(2001) 717-734.

[3] C. Buzea, T. Yamashita, Review of the superconducting properties of MgB2, Supercond. Sci. Techno. 14(2001) 115.

[4] K.E. Spear, Chemical bonding in AlB2-type borides, J. Less-Common. Met. 47(1976) 195-201.

DOI: 10.1016/0022-5088(76)90096-5

[5] Y. Liu, C. Ding, Y.X. Li, Grain refining mechanism of Al-3B master alloy on hypoeutectic Al-Si alloys, Trans. Nonferrous Met. Soc. China. 21(2011) 1435-1440.

DOI: 10.1016/s1003-6326(11)60878-9

[6] D.C. Larbalestier, D. Cooleyl, M.O. Rikel, A.A. Polyanskil, J. Jiang, S. Patnaik , X. Y. Cai, D.M. Feldmann, A. Gurevich, A.A. Squitieri, M.T. Naus, C.B. Eom, E.E. Hellstrom, R.J. Cava, K.A. Regan, N. Rogado, M.A. Hayward, T. He, J.S. Slusky, P. Khalifah, K. Inumaru, M. Hass, Strongly linked current flow in polycrystalline forms of the new superconductor MgB2, Nature. 410(2001).

DOI: 10.1038/35065559

[7] I. Dinaharan, N. Murugan, sliding wear behavior of AA6061/ZrB2 in-situ composite, Trans. Nonferrous Met. Soc. China. 22(2012) 810-818.

DOI: 10.1016/s1003-6326(11)61249-1

[8] Y.H. Xion, P.J. Li, X.P. Zhang, Y.G. Zhao, B.S. Cao, D.B. Zeng, Influence of doping effect on structure and superconducting properties of MgB2 , Trans. Nonferrous Met. Soc. China. 13(2003) 912-916.

[9] G.S. Gan, L. Zhang, S.Y. Be, Y. Lu, B. Yang, Effect of TiB2 addition on microstructure of spray-formed Si-30Al composite, Trans. Nonferrous Met. Soc. China. 21(2011) 2242-2247.

DOI: 10.1016/s1003-6326(11)61002-9

[10] J. Fjellstedt, A.E. W. Jarfors, L. Svendsen, Experimental analysis of the intermediary phases AlB2, AlB12 and TiB2 in the Al-B and Al-Ti-B systems, J. Alloys Compd. 283(1999) 192-197.

DOI: 10.1016/s0925-8388(98)00892-5

[11] M. Nakao, Bonding nature and wave function around the Fermi level of MgB2-related compounds, Physica. C. 388-389(2003) 137-138.

DOI: 10.1016/s0921-4534(02)02683-7

[12] T. Oguchi, Cohesion in AlB2-type diborides: a first-principle study, J. Phys. Soc. Jpn. 71(2002) 1495-1500.

DOI: 10.1143/jpsj.71.1495

[13] M. D. Segall, P.J. D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys: Condens Matter. 14(2002) 2717-2744.

DOI: 10.1088/0953-8984/14/11/301

[14] B. Xiao, J. Feng, C.T. Zhou, J.D. Xing, X.J. Xie, Y.H. Cheng, R. Zhou, The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory, Physica. B. 405(2010) 1274-1278.

DOI: 10.1016/j.physb.2009.11.064

[15] J.P. Perdew, K. Burke, Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B. 54(1996) 16533-16539.

DOI: 10.1103/physrevb.54.16533

[16] P. Vallars, Pearson's handbook: crystallographic data for intermetallic phases, Materials Park: ASM International, U. S. OH, (1997).

[17] V.L. Moruzzi, J.F. Janak, A.R. Williams, Calculated electronic properties of metals, Pergamon, New York, (1978).

[18] A.R. William, C.D. Gelatt, V.L. Moruzzi, Microscopic basis of miedema's empirical theory of transition-metal compound formation, Phys. Rev. Lett. 44(1980) 429-433.

DOI: 10.1103/physrevlett.44.429

[19] D.R. Lide, Hand book of chemistry and physics, Boca Raton: CRC Press, FL, (2001).

[20] M.E. Fine, L.D. Brown, H.L. Marcus, Elastic constants versus melting temperature in metals, Scipta Metall Vol. 18 (1984), pp.951-956.

DOI: 10.1016/0036-9748(84)90267-9

[21] H. Zhang, S.L. Shang, J.E. Saal, A. Saengdeejing, Y. Wang, L.Q. Chen, Z.K. Liu, Enthalpies of formation of magnesium compounds from first-principles calculations, Intermetallics. 17(2009) 878-885.

DOI: 10.1016/j.intermet.2009.03.017

[22] W.L. Mcmillan, Transition temperature of strong-coupled superconductors, Phys. Rev. 167(1968) 331-344.

DOI: 10.1103/physrev.167.331

[23] F. Yang, R. S. Han, N. H. Tong, W. Guo, Electronic structural properties and superconductivity of diborides in the MgB2 structure, Chin. Phys. Lett. 19(2002) 1336-1339.

[24] K.P. Bohnen, R. Heid, B. Renker, Phonon dispersion and electron-phonon coupling in MgB2 and AlB2, Phys. Rev. Lett. 86(2001) 5771-5774.

[25] G. Levchenko, A. Lyaschenko, V. Baumer, A. Evdokimova, V. B. Filippov, Y. Paderno, Preparation and some properties of ScB2 single crystals, J. Solid State Chem. 179(2006) 2949-2953.

DOI: 10.1016/j.jssc.2006.05.022

[26] D.J. Steinberg, Computer studies of the dynamic strength of ceramics, J. Phys. IV France. 01(1991) 837-844.

DOI: 10.1051/jp4:19913117

[27] P. Vajeeston, P. Ravindran, C. Ravi, R. Asokamani, Electronic structure, bonding, and ground-state properties of AlB2-type transition-metal diborides, Phys. Rev. B. 63(2001) 045115.

DOI: 10.1103/physrevb.63.045115

[28] H.B. Ozisik, E. Deligoz, K. Colakoglu, Y.O. Ciftci, Structural, elastic, and lattice dynamical properties of YB2 compound, Comput. Mater. Sci. 50(2011) 1057-1063.

DOI: 10.1016/j.commatsci.2010.10.046

[29] X.F. Li, G.F. Ji, F. Zhao, X.R. Chen, D. Alfell, First-principles calculations of elastic and electronic properties of NbB2 under pressure, J Phys: Condens Matter. 21(2009) 025505.

DOI: 10.1088/0953-8984/21/2/025505

[30] X.F. Hao, Y.H. Xu, Z.J. Wu, D.F. Zhou, X.J. Liu, X.Q. Cao, J. Meng, Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study, Phys. Rev. B. 74(2006) 224112.

[31] H.B. Ozisik, K. Colakoglu, E. Deligoz, First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure, Comput. Mater. Sci. 51(2012) 83-90.

DOI: 10.1016/j.commatsci.2011.07.043