UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Influence of interstitial elements on the bulk modulus and theoretical strength of α-titanium: A first-principles study

Song, Y; Guo, ZX; Yang, R; (2002) Influence of interstitial elements on the bulk modulus and theoretical strength of α-titanium: A first-principles study. Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties , 82 (7) 1345 - 1359. 10.1080/01418610110113011.

Full text not available from this repository.

Abstract

The influence of the interstitial elements H, B, C, N and O on the bulk modulus and the theoretical strength of α-Ti was investigated using the discrete variational method under the local density approximation from first principles. The electronic structure and the total and binding energies were first evaluated with and without lattice relaxation and then used to assess the theoretical values of the bulk modulus and the theoretical strength under hydrostatic tension. It was shown that the binding energy was increased when H was in a solution of α-Ti but reduced when B, C, N or O was in solution. The bulk modulus and the theoretical strength were increased by C, O and N but reduced by H and B. A charge-density analysis showed that the bonds between Ti atoms were enhanced by the interstitial elements N, C and O but weakened, to some extent, by the incorporation of H.

Type:Article
Title:Influence of interstitial elements on the bulk modulus and theoretical strength of α-titanium: A first-principles study
DOI:10.1080/01418610110113011
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

Archive Staff Only: edit this record