Christian Elsässer

TL;DR: In this article, the authors investigated the migration barriers for an interstitial Li ion and a Li vacancy in the rhombohedral structure of these compounds using density functional theory and showed that substitution of Ti atoms in LTP by a variety of tri-, tetra-, and pentavalent cations X (LXTP) leads to structural changes influencing Li mobility.

TL;DR: In this article, a first-principles study of the native point defects in the thermoelectric material Bi{}_{2}$Te${}_{3}$ was presented.

TL;DR: In this article, the interaction of hydrogen with high-angle GBs in nickel has been investigated by means of density functional theory simulations, and two distinct types of GBs have been considered: the Σ 3 ( 1 1 1 ) [ 1 ¯ 1 0 ] with a close-packed interface structure and the ǫ 5 ( 2 1 0 ) [ 0 0 1 ], with a less dense interface structure consisting of open structural units.

TL;DR: In this paper, the authors presented a bond-order potential BOP for the bcc transition metal tungsten, which is a real-space semi-empirical scheme for the description of interatomic interactions based on the tight-binding approximation.

TL;DR: In this paper, the authors carried out extensive first-principles calculations based on density functional theory to investigate the interaction of H with TiC precipitates that are assumed to be efficient trapping agents mitigating HE in advanced high-strength steels.