Native point defects in Ti₃GeC₂ and Ti₂GeC

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• 作者：M.H.N. Assadi^a ; ^b ; ^{h.assadi.2008@ieee.org} ; H. Katayama-Yoshida^b
• 关键词：Density functional theory ; MAX phase ; Phonon dispersion ; Point defects
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：103-108
• 全文大小：1465 K
• 卷排序：128

文摘

The formation energy of point defects in Ti2GeC and Ti3GeC2 was calculated. Ge vacancy was the most stable in Ti2GeC, C vacancy was the most stable in Ti3GeC2. VGe is phonon scattering centre decreasing the thermal conductivity in Ti2GeC.