Density Functional Theory investigations of titanium gamma-surfaces and stacking faults

Abstract

Properties of hcp-Ti such as elastic constants, stacking faults and gamma-surfaces are computed using Density Functional Theory (DFT) and two central force Embedded Atom interaction Models (EAM). The results are compared to previously published calculations and to predicting models. Their implications on the plastic properties of hcp-Ti are discussed.

12 pages, 3 figures, 3 tables

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Interatomic potentials for atomistic simulations of the Ti-Al system
• Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals
• Classical potential describes martensitic phase transformations between the $\alpha$, $\beta$ and $\omega$ titanium phases
• An Empirical Tight-Binding Model for Titanium Phase Transformations
• Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond

Cited by in corpus (2)

• Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium
• Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride