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

TL;DR

This study uses Density Functional Theory and Embedded Atom Models to analyze the elastic, stacking faults, and gamma-surfaces of hcp-Ti, providing insights into its plastic behavior.

Contribution

It offers a comparative analysis of DFT and EAM models for hcp-Ti properties, highlighting their implications on plasticity.

Findings

DFT and EAM results are compared with previous calculations.

Insights into the plastic properties of hcp-Ti are discussed.

The study evaluates the accuracy of different modeling approaches.

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.