Understanding the Nb-Ti-Al system: first principles calculations

The discovery of ductile cubic phases in the Nb-Ti-Al system has led to increased study of these high-temperature intermetallics. I have performed first-principles calculations for ordered crystal structures in this system, paying particular attention to the Nb7Ti7Al2 structure. Somewhat surprisingly, the electronic density of states, lattice constant, and bulk modulus are nearly independent of the ordering of these materials, even though the changes in the total energy are significant.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...