A genomic approach to the stability, elastic, and electronic properties of the MAX phases
作者： Sitaram Aryal , Ridwan Sakidja , Michel W. Barsoum , Wai-Yim Ching
关键词:
摘要: In this study, we report a comprehensive assessment on the elastic and electronic properties of 792 possible MAX (Mn+ 1AXn) phases with n= 1–4 using ab initio methods. These crystals are then screened based on their elastic and thermodynamic stability resulting in a large database of 665 viable crystals. All the experimentally verified MAX phases passed the screening. Various correlations among and between them are fully explored. In particular, the key elements in the interdependence between the elastic properties together with …
harvard.edu
sci-hub.se 参考文章(66)
Gerbrand Ceder, Opportunities and challenges for first-principles materials design and applications to Li battery materials Mrs Bulletin. ,vol. 35, pp. 693- 701 ,(2010) , 10.1557/MRS2010.681
Bengt Holm, Rajeev Ahuja, Börje Johansson, Ab initio calculations of the mechanical properties of Ti3SiC2 Applied Physics Letters. ,vol. 79, pp. 1450- 1452 ,(2001) , 10.1063/1.1392981
M F Cover, O Warschkow, M M M Bilek, D R McKenzie, A comprehensive survey of M2AX phase elastic properties Journal of Physics: Condensed Matter. ,vol. 21, pp. 305403- ,(2009) , 10.1088/0953-8984/21/30/305403
Martin Dahlqvist, Björn Alling, Johanna Rosén, Stability trends of MAX phases from first principles Physical Review B. ,vol. 81, pp. 220102- ,(2010) , 10.1103/PHYSREVB.81.220102
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
Zhimei Sun, Rajeev Ahuja, Sa Li, Jochen M. Schneider, Structure and bulk modulus of M2AlC (M=Ti, V, and Cr) Applied Physics Letters. ,vol. 83, pp. 899- 901 ,(2003) , 10.1063/1.1599038
M. F. Cover, O. Warschkow, M. M. M. Bilek, D. R. McKenzie, Elastic properties of Tin+1AlCn and Tin+1AlNn MAX phases Advanced Engineering Materials. ,vol. 10, pp. 935- 938 ,(2008) , 10.1002/ADEM.200800109
Lei Liang, Paul Rulis, Lizhi Ouyang, W. Y. Ching, Ab initio investigation of hydrogen bonding and network structure in a supercooled model of water Physical Review B. ,vol. 83, ,(2011) , 10.1103/PHYSREVB.83.024201
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Jingyang Wang, Yanchun Zhou, Recent Progress in Theoretical Prediction, Preparation, and Characterization of Layered Ternary Transition-Metal Carbides Annual Review of Materials Research. ,vol. 39, pp. 415- 443 ,(2009) , 10.1146/ANNUREV-MATSCI-082908-145340