High-pressure phase relations in Zn2SiO4 system: A first-principles study

Masami Kanzaki

High-pressure phase relations in Zn2SiO4 system: A first-principles study

Materials Science 2019-03-14 v1

Authors: Masami Kanzaki

Abstract

In order to clarify phase relation of Zn2SiO4 system, first-principles DFT calculations of 11 phases were conducted. We confirmed that phases III and IV are retrograde phases. Instead, Na2CrO4- and Ag2CrO4-structured phases are most likely candidate structures for high-pressure phases of III and IV, respectively. A transition of phase II to spinel found during optimization was discussed in relation to similar transition known for nitrides.

Keywords

high-pressure phase transitions

Cite

@article{arxiv.1903.05339,
  title  = {High-pressure phase relations in Zn2SiO4 system: A first-principles study},
  author = {Masami Kanzaki},
  journal= {arXiv preprint arXiv:1903.05339},
  year   = {2019}
}

Comments

9 pages, 6 figures, https://www.misasa.okayama-u.ac.jp/~masami/

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