Phase stability and elastic properties of graphene-like Tan+1Cn (n = 1, 2, or 3) from first-principles calculations
作者： S Wang , YL Du , JX Li , YY Ou , C Cui
DOI: 10.1179/1432891715Z.0000000001558
关键词:
摘要: AbstractIn this work, the elastic properties and relative stability of graphene-like Tan+1Cn monolayers have been studied by first-principles calculation. The lattice constants, thickness monolayer, density states, charge transfer were calculated compared with [Tan+1Cn] block in parent MAX phase. phase was investigated terms their cohesive energies. It found that increased increasing value n. Based on Bader analysis, nature bonding revealed to be combination covalent ionic. Moreover, constant c 11 12, in-plane stiffness Poisson's ratio also determined. results indicate are extremely stiff materials other two-dimensional materials.
sci-hub.se 参考文章(29)
Bouchaib Manoun, S. K. Saxena, T. El-Raghy, M. W. Barsoum, High-pressure x-ray diffraction study of Ta4AlC3 Applied Physics Letters. ,vol. 88, pp. 201902- ,(2006) , 10.1063/1.2202387
Michel W. Barsoum, Nina J. Lane, James M. Rondinelli, Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1,2,3) EPL. ,vol. 101, pp. 57004- ,(2013) , 10.1209/0295-5075/101/57004
Chunfeng Hu, Lingfeng He, Jie Zhang, Yiwang Bao, Jingyang Wang, Meishuan Li, Yanchun Zhou, Microstructure and properties of bulk Ta2AlC ceramic synthesized by an in situ reaction/hot pressing method Journal of The European Ceramic Society. ,vol. 28, pp. 1679- 1685 ,(2008) , 10.1016/J.JEURCERAMSOC.2007.10.006
Virendra Singh, Daeha Joung, Lei Zhai, Soumen Das, Saiful I. Khondaker, Sudipta Seal, Graphene based materials: Past, present and future Progress in Materials Science. ,vol. 56, pp. 1178- 1271 ,(2011) , 10.1016/J.PMATSCI.2011.03.003
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
Michael Naguib, Olha Mashtalir, Joshua Carle, Volker Presser, Jun Lu, Lars Hultman, Yury Gogotsi, Michel W. Barsoum, Two-dimensional transition metal carbides. ACS Nano. ,vol. 6, pp. 1322- 1331 ,(2012) , 10.1021/NN204153H
A. Fernández Guillermet, J. Häglund, G. Grimvall, Cohesive properties and electronic structure of 5d-transition-metal carbides and nitrides in the NaCl structure Physical Review B. ,vol. 48, pp. 11673- 11684 ,(1993) , 10.1103/PHYSREVB.48.11673
Shun Wang, Jing-Xiao Li, Yu-Lei Du, Chong Cui, None, First-principles study on structural, electronic and elastic properties of graphene-like hexagonal Ti2C monolayer Computational Materials Science. ,vol. 83, pp. 290- 293 ,(2014) , 10.1016/J.COMMATSCI.2013.11.025
Olha Mashtalir, Michael Naguib, Vadym N. Mochalin, Yohan Dall’Agnese, Min Heon, Michel W. Barsoum, Yury Gogotsi, Intercalation and delamination of layered carbides and carbonitrides Nature Communications. ,vol. 4, pp. 1716- 1716 ,(2013) , 10.1038/NCOMMS2664
Alpa Dashora, B.L. Ahuja, Electronic structure, Compton profiles and optical properties of TaC and TaN Radiation Physics and Chemistry. ,vol. 79, pp. 1103- 1110 ,(2010) , 10.1016/J.RADPHYSCHEM.2010.06.009