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.
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