Effects of electronic structures on mechanical properties of transition metals and alloys

Abstract

Electronic structures that determine the energetics of interatomic bond breaking and reforming are the key parameters to predict and control the mechanical behavior, especially for transition metals/alloys with orientation-dependent bonding characteristics. First-principles calculations are ideal tools to provide accurate information for these electronic features. In this paper, the electronic structure factors that affect the strength and ductility of transition metals and alloys are reviewed from two different aspects. First, the electronic effects on the mechanical properties of perfect crystals, such as elastic modulus and ideal strength behavior, are reviewed. Second, the real deformation behaviors depend on the evolution of deformation defects, such as dislocations and deformation twinning. The recent processes on the studies of electronic structures that affect the stability and mobility of these defects in transition metals and alloys are also summarized. These electronic factors enhance our understanding of fundamental mechanisms of the mechanical properties; they can also be used as key parameters for the design of advanced alloys based computational materials science and machine learning techniques.