2022年
The effect of oxygen impurities on the stability and structural properties of vacancy-ordered and -disordered ZrCx
RSC Advances
- ,
- 巻
- 12
- 号
- 6
- 開始ページ
- 3198
- 終了ページ
- 3215
- 記述言語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1039/d1ra07768f
- 出版者・発行元
- Royal Society of Chemistry (RSC)
First-principles calculations are used to explore vacancy ordering in zirconium carbide at various stoichiometries as affected by oxygen impurities. Atomic bonding and electronic charge distribution are linked to stability and volume trends as a function of O concentration.
- リンク情報
- ID情報
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- DOI : 10.1039/d1ra07768f
- eISSN : 2046-2069