Members

Activities

Tools

Highlights

Publications

HOME

Thank you for your visit

Structural Stability
 

            Using total energy, force and stress minimization we optimize the structure and estimate ground state structural parameters. By calculating the cohesive energies and heat of formation for the optimized structure we are able to predict the structural stability of materials. Some of the examples are given below :
 

• Ground state properties and relative stability between L₁₂ and   DO_a phases of Ni₃Al by Nb substitution. Physical Rev. B, 53, 1129-1137 (1996).

• Electronic  structure,  phase  stability,  equation  of  state  and     pressure dependent superconducting properties of Zr₃Al,   Physical Rev. B, 50,  668-678 (1994)

• The electronic structure, magnetic and ground state properties of  AlB₂-type transition-metal diborides Phys. Rev. B,  63, 045115-(1-12), (2001).

We have recently calculated the heat of formation for a series of transition metal diborides.
 

Back                                                                  Next