Evolutionary algorithm based structure search and first-principles study of B₁₂C₃ polytypes

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• 作者：Harikrishnan Gopalakrishna Pillai^a ; ¹ ; Ajith Kulangara Madam^a ; ^{ajith@nitk.ac.in} ; Sharat Chandra^b ; Valsakumar Mundachali Cheruvalath^c
• 关键词：Boron Carbides ; Density functional theory ; Evolutionary algorithm ; Hardness
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 February 2017
• 年：2017
• 卷：695
• 期：Complete
• 页码：2023-2034
• 全文大小：3235 K
• 卷排序：695

文摘

The first confirmation using structure search on the ground state of B12C3. Good correlation between the experimental data and the simulated IR spectrum. Negative formation energy for the structure with 30-atom unit cell. The hardness of four of the B12C3 systems are close to the superhard regime.