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

▶ Ab initio calculations of chemical and strain-induced O-O pair interactions in bcc Nb. ▶ The Vienna ab initio simulation package (VASP) was used. ▶ The chemical interactions dominate at the first several coordination shells. ▶ The obtained interactions used in calculations of the internal friction Snoek peak. ▶ The theoretical results are in good agreement with the existing experimental data.