FRIÁK, Martin, T. HICKEL, F. KORMANN, A. UDYANSKY, Mojmír ŠOB, A. DICK, J. VON PEZOLD, D. MA, O. KIM, W.A. COUNTS, D. GEBHARDT, D. MUSIC, J. SCHNEIDER, D. RAABE and J. NEUGEBAUER. Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:. STEEL RESEARCH INTERNATIONAL. 2011, vol. 82, No 2, p. 86-100. ISSN 1611-3683. Available from: https://dx.doi.org/10.1002/srin.201000264. |
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@article{976772, author = {Friák, Martin and Hickel, T. and Kormann, F. and Udyansky, A. and Šob, Mojmír and Dick, A. and von Pezold, J. and Ma, D. and Kim, O. and Counts, W.A. and Gebhardt, D. and Music, D. and Schneider, J. and Raabe, D. and Neugebauer, J.}, article_number = {2}, doi = {http://dx.doi.org/10.1002/srin.201000264}, keywords = {Ab initio calculations; electronic structure; elasticity; strength}, language = {eng}, issn = {1611-3683}, journal = {STEEL RESEARCH INTERNATIONAL}, title = {Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:}, volume = {82}, year = {2011} }
TY - JOUR ID - 976772 AU - 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. PY - 2011 TI - Determining the Elasticity of Materials Employing Quantum-mechanical Approaches: JF - STEEL RESEARCH INTERNATIONAL VL - 82 IS - 2 SP - 86-100 EP - 86-100 SN - 16113683 KW - Ab initio calculations KW - electronic structure KW - elasticity KW - strength N2 - 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. ER -
FRIÁK, Martin, T. HICKEL, F. KORMANN, A. UDYANSKY, Mojmír ŠOB, A. DICK, J. VON PEZOLD, D. MA, O. KIM, W.A. COUNTS, D. GEBHARDT, D. MUSIC, J. SCHNEIDER, D. RAABE and J. NEUGEBAUER. Determining the Elasticity of Materials Employing Quantum-mechanical Approaches:. \textit{STEEL RESEARCH INTERNATIONAL}. 2011, vol.~82, No~2, p.~86-100. ISSN~1611-3683. Available from: https://dx.doi.org/10.1002/srin.201000264.
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