Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:

• Authors: FRIÁK Martin; HICKEL T.; KORMANN F.; UDYANSKY A.; ŠOB Mojmír; DICK A.; VON PEZOLD J.; MA D.; KIM O.; COUNTS W.A.; GEBHARDT D.; MUSIC D.; SCHNEIDER J.; RAABE D.; NEUGEBAUER J.
• Year of publication: 2011
• Type: Article in Periodical
• Magazine / Source: STEEL RESEARCH INTERNATIONAL
• MU Faculty or unit: Faculty of Science
• Doi: http://dx.doi.org/10.1002/srin.201000264
• Field: Solid matter physics and magnetism
• Keywords: Ab initio calculations; electronic structure; elasticity; strength
• Description: The focus of the present paper is on ab initio approaches to the elasticity of materials. First, the methodology to determine single-crystalline elastic constants and polycrystalline moduli of ordered compounds as well as disordered alloys is introduced. In the second part, the methodology is applied on Fe, with a main focus on investigating the influence of magnetism on its elasticity and phase stability and simulating extreme loading conditions that go up to the theoretical tensile strength limits and beyond.

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