Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:From the Electronic Ground State to the Limits of Materials Stability

0371875 - ÚFM 2012 RIV DE eng J - Článek v odborném periodiku
Friák, Martin - Hickel, T. - Kormann, F. - Udyansky, A. - Dick, A. - Šob, Mojmír … celkem 15 autorů
Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:From the Electronic Ground State to the Limits of Materials Stability.
Steel research international. Roč. 82, č. 2 (2011), s. 86-100. ISSN 1611-3683. E-ISSN 1869-344X
Grant CEP: GA AV ČR IAA100100920; GA MŠMT OC10008
Výzkumný záměr: CEZ:AV0Z20410507
Klíčová slova: electronic structure * elasticity * theoretical strength
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 0.733, rok: 2011

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.
Trvalý link: http://hdl.handle.net/11104/0205293