Ab initio based investigation of interstitial interactions and Snoek relaxation in Nb-O

作者：Dmitriev V V; Blanter M S^*; Ruban A V; Johansson B

来源：Journal of Physics and Chemistry of Solids, 2012, 73(2): 182-187.

DOI：10.1016/j.jpcs.2011.11.008

• Ab initio calculations
• Alloys
• Defects

Chemical and strain-induced effective pair interactions of interstitial oxygen atoms in bcc Nb have been determined in supercell first-principles calculations using Vienna ab initio simulation package (VASP). The strain-induced interactions are in reasonable agreement with those obtained earlier within a phenomenological microscopic Krivoglaz-Kanzaki-Khachaturyan model (KKKM). At the same time, the chemical interactions, which have been considered to be small in earlier theoretical considerations, turned out to be dominating at the first several coordination shells. The obtained interactions have been used in calculations of the concentration- and temperature-dependence of the internal friction Snoek peak. The theoretical results are found to be in good agreement with the existing experimental data.

• 出版日期2012-2