First-Principles Design of Aloys Based on First-Principles Calculations and Experimental Validation

Abstract

  First-principles calculation i s one of the methods to calculate electronic states, providing insights into various physical properties derived from these states. This study focuses on the utilization of first-principles calculations for Titanium （Ti） alloys. Specifically, it explores the analysis of interstitial element diffusion mechanisms within α-Ti and material design strategies aimed at enhancing the strength while minimizing the elastic modulus in β-Ti alloys.