Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations

作者: Hui Li , Litong Zhang , Qingfeng Zeng , Kang Guan , Kaiyuan Li

DOI: 10.1016/J.SSC.2011.02.005

关键词:

摘要: … Refractory transition metal carbides (TMC), known as ultra high temperature ceramics (UHTCs), are candidates for applications in the atmosphere of extreme thermal and chemical …

参考文章(41)
Seung-Hoon Jhi, Jisoon Ihm, Steven G. Louie, Marvin L. Cohen, Electronic mechanism of hardness enhancement in transition-metal carbonitrides Nature. ,vol. 399, pp. 132- 134 ,(1999) , 10.1038/20148
Li-hong FANG, Li WANG, Jian-hong GONG, Hong-shang DAI, De-zhuang MIAO, First-principles study of bulk and (001) surface of TiC Transactions of Nonferrous Metals Society of China. ,vol. 20, pp. 857- 862 ,(2010) , 10.1016/S1003-6326(09)60226-0
J. J. Gilman, B. W. Roberts, Elastic Constants of TiC and TiB2 Journal of Applied Physics. ,vol. 32, pp. 1405- 1405 ,(1961) , 10.1063/1.1736249
Philipp Haas, Fabien Tran, Peter Blaha, Calculation of the lattice constant of solids with semilocal functionals Physical Review B. ,vol. 79, pp. 085104- ,(2009) , 10.1103/PHYSREVB.79.085104
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
R Hill, The Elastic Behaviour of a Crystalline Aggregate Proceedings of the Physical Society. Section A. ,vol. 65, pp. 349- 354 ,(1952) , 10.1088/0370-1298/65/5/307
B. Hammer, L. B. Hansen, J. K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Physical Review B. ,vol. 59, pp. 7413- 7421 ,(1999) , 10.1103/PHYSREVB.59.7413
H. G. Smith, W. Gläser, PHONON SPECTRA IN TaC AND HfC. Physical Review Letters. ,vol. 25, pp. 1611- 1613 ,(1970) , 10.1103/PHYSREVLETT.25.1611
Don Barry, Roy W. Roberts, Useful Technique for Growing Large, Single‐Crystal YIG Journal of Applied Physics. ,vol. 32, pp. 1405- 1405 ,(1961) , 10.1063/1.1736248