(Materials Research Society, 1997) Chu, Fredy; Wills, Josephine M.; Chen, S. P.; Albers, Robert C; Thoma, Dan J.; Mitchell, Thomas Elliot; Department of Physics; Örmeci, Alim; Researcher; Department of Physics; College of Sciences; N/A
The single-crystal elastic constants of C15 NbCr2 have been computed by using a first-principles, self-consistent, full-potential total energy method. From these single-crystal elastic constants the isotropic elastic moduli are calculated using the Voigt and Reuss averages. The calculated values are in fair agreement with the experimental values. The implications of the results are discussed with regards to Poisson's ratio and the direction dependence of Young's modulus.
(N/A, 1999) Chen S.P.; Wills, John M.; Albers R.C.; Department of Physics; Örmeci, Alim; Researcher; Department of Physics; College of Sciences; N/A
The C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.
