First-principles investigations of elastic, electronic and thermodynamic properties of Al12X (X = Mo, W and Re)

Intermetallics - Tập 24 - Trang 15-21 - 2012
Xiaoma Tao1,2, Yuzhu Liu1, Rongcheng Wang1, Yifang Ouyang1, Yong Du2, Yuehui He2
1Key Laboratory of New Processing Technology for Nonferrous Metals and Materials of Ministry of Education, College of Physical Science and Technology, Guangxi University, Nanning 530004, PR China
2State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China

Tài liệu tham khảo

Tang, 2002, J Alloys Compd, 347, 228, 10.1016/S0925-8388(02)00760-0 Zhu, 2004, Scripta Mater, 51, 993, 10.1016/j.scriptamat.2004.07.015 Ouyang, 2001, Sci China A, 30, 49 Chen, 2008, J Alloys Compd, 461, L23, 10.1016/j.jallcom.2007.07.058 Feng, 2010, Mater Design, 31, 965, 10.1016/j.matdes.2009.08.021 Villars, 1991, vol. 1–4 Blanco, 2004, Comput Phys Commun, 158, 57, 10.1016/j.comphy.2003.12.001 Tao, 2007, Physica B, 399, 27, 10.1016/j.physb.2007.05.037 Blöchl, 1994, Phys Rev B, 50, 17953, 10.1103/PhysRevB.50.17953 Kresse, 1999, Phys Rev B, 59, 1758, 10.1103/PhysRevB.59.1758 Kresse, 1996, Phys Rev B, 54, 11169, 10.1103/PhysRevB.54.11169 Kresse, 1996, Comput Mater Sci, 6, 15, 10.1016/0927-0256(96)00008-0 Perdew, 1981, Phys Rev B, 3, 5048, 10.1103/PhysRevB.23.5048 Perdew, 1996, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865 Monkhorst, 1976, Phys Rev B, 13, 5188, 10.1103/PhysRevB.13.5188 Methfessel, 1989, Phys Rev B, 40, 3616, 10.1103/PhysRevB.40.3616 Vinet, 1989, J Phys Condens Matter, 1, 1941, 10.1088/0953-8984/1/11/002 Kittel, 1996 Voigt, 1928 Reuss, 1929, Math Mech, 9, 49 Hill, 1952, Proc Phys Soc, 65, 349, 10.1088/0370-1298/65/5/307 Tao, 2009, Phys Rev B, 80, 104103, 10.1103/PhysRevB.80.104103 Cupid, 2010, Intermetallics, 18, 1185, 10.1016/j.intermet.2010.03.010 Zhang, 2010, J Nucl Mater, 402, 15, 10.1016/j.jnucmat.2010.04.018 Liu, 2000, Intermetallics, 8, 953, 10.1016/S0966-9795(00)00068-6 Hafner, 2008, J Comput Chem, 29, 2044, 10.1002/jcc.21057 Brandes, 1983 Pugh, 1954, Philos Mag, 45, 823, 10.1080/14786440808520496