TY - JOUR
T1 - A first principles study of the elastic properties in perovskite-type RRh3B and RRh3C with R = Sc, y and La
AU - Sahara, R.
AU - Shishido, T.
AU - Nomura, A.
AU - Kudou, K.
AU - Okada, S.
AU - Kumar, Vijay
AU - Nakajima, K.
AU - Kawazoe, Y.
PY - 2006/5
Y1 - 2006/5
N2 - First principles calculations have been performed on perovskite-type RRh3B and RRh3C (R = Sc, Y and La) compounds to obtain the equilibrium lattice constants and elastic properties such as the elastic constants, bulk moduli, shear moduli, and Young's moduli. The calculated lattice constants are in excellent agreement with the experimental results. A new relationship between the bulk modulus and the nearest neighbor distance is proposed for the present systems.
AB - First principles calculations have been performed on perovskite-type RRh3B and RRh3C (R = Sc, Y and La) compounds to obtain the equilibrium lattice constants and elastic properties such as the elastic constants, bulk moduli, shear moduli, and Young's moduli. The calculated lattice constants are in excellent agreement with the experimental results. A new relationship between the bulk modulus and the nearest neighbor distance is proposed for the present systems.
KW - Bulk modulus
KW - Elastic properties
KW - First principles calculations
KW - Perovskite-type borides and carbides
KW - Vickers hardness
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U2 - 10.1016/j.commatsci.2005.06.006
DO - 10.1016/j.commatsci.2005.06.006
M3 - Article
AN - SCOPUS:33645030216
SN - 0927-0256
VL - 36
SP - 12
EP - 16
JO - Computational Materials Science
JF - Computational Materials Science
IS - 1-2
ER -