Jochen M Schneider et al 2005 J. Phys.: Condens. Matter 17 6047 doi:10.1088/0953-8984/17/38/010
Jochen M Schneider1, Zhimei Sun and Denis Music
Show affiliationsWe have performed theoretical studies of the solubility within Nb2−xWxAlC by means of ab initio total energy calculations. If x is increased from 0 to 2 the bulk modulus can be increased by as much as 31%. The bulk modulus deviates from Vegard's rule, which may be understood based on substitution-induced changes in the CNb2−xWx bond angle resulting in flattening of the Nb2−x WxC layers upon solid solution formation. This rather extensive increase in the bulk modulus can be understood by considering the changes caused by the substitution of Nb through W for the equilibrium volume and chemical bonding. Based on the energy of formation analysis we suggest that the investigated system shows complete solubility. The bond length calculations suggest that both the Nb–C bond length as well as the W–C bond length are not significantly affected by variations in x. Based on a comparison to other solid solutions we suggest that this anomaly may be specific to the family of nanolaminates investigated here.
81.40.Jj Elasticity and anelasticity, stress-strain relations
Issue 38 (28 September 2005)
Received 21 April 2005, in final form 19 July 2005
Published 9 September 2005
Jochen M Schneider et al 2005 J. Phys.: Condens. Matter 17 6047
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Frederick Green and Mukunda P Das 2000 J. Phys.: Condens. Matter 12 5251
R Alicki et al 2007 J. Phys. A: Math. Theor. 40 6451
Tomas Svensson et al 2005 Phys. Med. Biol. 50 2559
S. Satyapal et al. 2008 ApJ 677 926
B Krishnan et al 2007 Class. Quantum Grav. 24
David Shoemaker 2003 Class. Quantum Grav. 20 S11