2019/03/13 by Masami Kanzaki, Kanzaki, Masami
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Advanced ceramic materials synthesis #Applied mathematics #Chemistry #Computer science #Condensed matter physics #Data mining #FOS: Physical sciences #First order #High pressure #Materials Science (cond-mat.mtrl-sci) #Materials science #Mathematics #Metallurgy #Microwave Dielectric Ceramics Synthesis #Nanotechnology #Nitride #Nuclear materials and radiation effects #Organic chemistry #Phase (matter) #Phase transition #Physics #Relation (database) #Spinel #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1903.05339
published in arXiv (Cornell University) (Cornell University) · 9 pages, 6 figures, https://www.misasa.okayama-u.ac.jp/~masami/
arxiv created 2019/03/13 · openalex publication_date 2019/03/13 · arxiv updated 2019/03/14 · openalex created_date 2019/03/22 · openalex updated_date 2026/07/28
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.