Structural Study of Chalcogenide Material Ge-Te-Ga using ab Initio Molecular Dynamics

DOI

10.2991/iccst-15.2015.35How to use a DOI?

Keywords

ab initio, chalcogenide, crystallization, molecular dynamics, phase change material

Abstract

Due to its capability of quick amorphous-crystalline phase transition, chalcogenide material Ge-Te-Ga is a potential candidate of a phase change material. For the amorphous phase, the dominant bonding is between Ga and Te. The first peak of Ga-Te bonds is at about 2.7 Å. In the liquid phase, on the other hand, the dominant bonding is between Ge and Te, i.e. at about 2.8 Å. Atoms tend to bind the system in heteropolar. The results of the calculation of the radial distribution function showed that the amorphous phase had a degree of regularity which was better than the amorphous phase. This was consistent with the calculation results of the distribution of bond angles. In addition, the calculation of the distribution of bond angles also indicated that the system was mostly tetrahedral and structurally defective octahedral. Statistical analysis of rings revealed that all samples of amorphous phase had dominant fourfold ring. Formation of rings was a basic process causing the crystallization took place very fast.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Lilin Lalita
AU  - H. K. Dipojono
AU  - M. A. Martoprawiro
PY  - 2015/01
DA  - 2015/01
TI  - Structural Study of Chalcogenide Material Ge-Te-Ga using ab Initio Molecular Dynamics
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 175
EP  - 177
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.35
DO  - 10.2991/iccst-15.2015.35
ID  - Lalita2015/01
ER  -