The role of ab initio electronic structure calculations in studies of the strength of materials

• Published in: Materials science & engineering. A, Structural materials : properties, microstructure and processing Vol. 387; pp. 148 - 157
• Main Authors: Šob, M., Friák, M., Legut, D., Fiala, J., Vitek, V.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2004
• Subjects: Ab initio electronic structure calculations; Intermetallic compounds; Magnetism; Metals; Non-linear elasticity; Theoretical tensile strength; Theoretical tensile strength; Non-linear elasticity; Magnetism; Intermetallic compounds; Metals; Ab initio electronic structure calculations
• ISSN: 0921-5093; 1873-4936
• DOI: 10.1016/j.msea.2003.10.376

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.