Elastic properties of Transition metal boride...

Elastic properties of Transition metal borides

Author Name : Manju Sikarwar, Meena Kumari, U. P. Verma

ABSTRACT In this communication we have presented a systematic study of the elastic stiffness constant (C11, C12, C44) in Voiget notation to find out the mechanical stability of transition metal boride (TMB; TM=Sc, Ti, V, Cr and Mn). Our study is based on density functional theory. The elastic properties of transition metal borides (TMBs) compounds have been studied in their NaCl and zincblende phases using full potential linearized augmented plane wave (FPLAPW) + local orbital (lo) method. The well-known Perdew- Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) has been used for the exchange-correlation functional. No experimental data is available for these compounds. We hope that present results will extend a support for the experimental study on these compounds.