A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of and phases

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• 作者：Dmytro Kandaskalov ; ^{dmytro.kandaskalov@im2np.fr} ; Philippe Maugis
• 关键词：DFT ; Iron-based alloys ; Thermodynamic properties ; Phonons ; Elastic properties
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：278-286
• 全文大小：1331 K
• 卷排序：128

文摘

Low temperature decomposition of ferrous martensite leads to the formation of alternate C-rich and Fe-rich domains. Although some contradictions exist in the experimental results, the C-rich domains are often supposed to be the ordered α″-Fe16C2α″-Fe16C2 phase. The aim of our theoretical study is to investigate the fundamental properties of the α″-Fe16C2α″-Fe16C2 phase and to compare it to the isomorphic known phase α″-Fe16N2α″-Fe16N2. In this paper, we present the structural, electronic, magnetic, vibrational and elastic properties of α″-Fe16C2α″-Fe16C2 and Fe16N2Fe16N2 phases, calculated within the formalism of the DFT theory. This study is used to discuss the relative properties and stabilities of these two phases.