Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:

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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
Citation
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.
Related projects:	Physical and chemical properties of advanced materials and structures Theoretical studies of grain boundaries with point defects and their aggregates CEITEC - Central European Institute of Technology