Computational modeling and ab initio calculations in MAX phases – II
作者： E. Wu
DOI: 10.1533/9780857096012.223
关键词:
摘要: Abstract: This chapter reviews the latest researches and advances in uses of computational modeling ab initio calculations on study MAX phases their properties. The fundamentals approaches density functional theory quantum mechanical importance are introduced. studies electronic structures properties, particular, energy band total and/or partial states phases, by using means function illustrated discussed. stability occurrence predicted confirmed based energetic addressed. calculated elastic other physical properties effects pressure, defects impurities various structural also
elsevier.com
metapress.com参考文章(136)
Zhimei Sun, Yanchun Zhou, Electronic structure and structural properties of Ti4AlN3 investigated by ab initio calculations Journal of the Physical Society of Japan. ,vol. 71, pp. 1313- 1317 ,(2002) , 10.1143/JPSJ.71.1313
Denis Music, Zhimei Sun, Jochen M Schneider, None, Structure and bonding of M 2 Sb P ( M = Ti , Zr , Hf ) Physical Review B. ,vol. 71, pp. 092102- ,(2005) , 10.1103/PHYSREVB.71.092102
P. Finkel, B. Seaman, K. Harrell, J. Palma, J. D. Hettinger, S. E. Lofland, A. Ganguly, M. W. Barsoum, Z. Sun, Sa Li, R. Ahuja, Electronic, thermal, and elastic properties of Ti 3 Si 1 − x Ge x C 2 solid solutions Physical Review B. ,vol. 70, pp. 085104- ,(2004) , 10.1103/PHYSREVB.70.085104
H. Boller, Gemischte Pnictide mit geordnetem TiP-Typ (Ti2SC-Typ) Monatshefte Fur Chemie. ,vol. 104, pp. 166- 171 ,(1973) , 10.1007/BF00911157
M. Magnuson, J.-P. Palmquist, M. Mattesini, S. Li, R. Ahuja, O. Eriksson, J. Emmerlich, O. Wilhelmsson, P. Eklund, H. Högberg, L. Hultman, U. Jansson, Electronic structure investigation ofTi3AlC2,Ti3SiC2, andTi3GeC2by soft x-ray emission spectroscopy Physical Review B. ,vol. 72, pp. 245101- ,(2005) , 10.1103/PHYSREVB.72.245101
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
Zhongwu Wang, C. S. Zha, M. W. Barsoum, Compressibility and pressure-induced phase transformation of Ti3GeC2 Applied Physics Letters. ,vol. 85, pp. 3453- 3455 ,(2004) , 10.1063/1.1808491
Z Sun, J Zhou, D Music, R Ahuja, JM Schneider, None, Phase stability of Ti3SiC2 at elevated temperatures Scripta Materialia. ,vol. 54, pp. 105- 107 ,(2006) , 10.1016/J.SCRIPTAMAT.2005.08.039
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
E H Kisi, J F Zhang, O Kirstein, D P Riley, M J Styles, A M Paradowska, Shear stiffness in nanolaminar Ti3SiC2 challenges ab initio calculations Journal of Physics: Condensed Matter. ,vol. 22, pp. 162202- ,(2010) , 10.1088/0953-8984/22/16/162202