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Hydrogen insertion in Ti₂AlC and its influence on the crystal structure and bonds

Q. Liu, H. M. Ding, B. Q. Du, K. Y. Chu, Y. Shi

School of Energy Power and Mechanical Engineering, North China Electric Power University, Baoding 071003, China

received October 9, 2016, received in revised form January 11, 2017, accepted March 14, 2017

Vol. 8, No. 2, Pages 201-208   DOI: 10.4416/JCST2016-00082

Abstract

First-principles calculations have been performed to study hydrogen insertion in Ti₂AlC and its influence on the crystal structure and bonds. It has been found that H insertion in interstitial sites of the Ti-Al layers is thermally favorable and H diffusion along the basal plane is feasible. When H is inserted into tetrahedral interstitial sites (I_tetr-2) surrounded by three Ti atoms and one Al atom, the surrounding Ti-Al bonds will be substituted by H-Al and H-Ti bonds. When H is inserted into hexagonal interstitial sites (I_hexa-5) surrounded by three Al and two Ti atoms, the Ti-Al bonds will be weakened while H-Ti bonds will be formed, at the same time, surrounding Al-Al bonds will be substituted by H-Al bonds, which will result in a change of part of the crystal structure of the Al layers. In comparison, H insertion into octahedral interstitial sites (I_oct-3) surrounded by three Ti and three Al atoms has the least influence on the Ti-Al bonds. As a result, H insertion into I_tetr-2 will seriously weaken the bonding between the Ti and Al layers while H insertion into I_hexa-5 and I_oct-3 will enhance it. It is considered that the influence of H on the properties of Ti₂AlC closely depends on its insertion position.

Keywords

MAX phases, Ti₂AlC, first-principles calculations.

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