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 Magnetic and Mechanical Properties of Deformed Iron Nitride γ′-Fe4N
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Tác giả hoặc Nhóm tác giả: Chin-Hsiang Cheng, Minh-Tien Nguyen, Tzong-Shyng Leu, I-Ling Chang, Ming-Liang Liao, Sergey V. Panin, and Alexey V. Panin.
Nơi đăng: Journal of Applied Mathematics
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; Số: vol. 2015;Từ->đến trang: 1-9;Năm: 2015
Lĩnh vực: Khoa học công nghệ; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
The present study is aimed at magnetic and mechanical properties of iron nitride (γ′-Fe4N) with elastic deformation. Electronic structure and thermal properties of the iron nitride are also studied to have a comprehensive understanding of the characteristics of γ′-Fe4N. This study is focused on the variation of the magnetic and the mechanical properties of iron nitride with a change in crystal size represented by lattice constant. As the lattice constant is altered with deformation, magnetic moment of Fe-II atoms is appreciably elevated, while that of Fe-I atoms is nearly unchanged. Dependence of the magnetic moment and the bulk modulus on the lattice constant is examined. Meanwhile, chemical bonds between Fe atoms and N atoms formed across the crystal have been visualized by delocalization of atomic charge density in electron density map, and thermodynamic properties, including entropy, enthalpy, free energy, and heat capacity, are evaluated.
ABSTRACT
The present study is aimed at magnetic and mechanical properties of iron nitride (γ′-Fe4N) with elastic deformation. Electronic structure and thermal properties of the iron nitride are also studied to have a comprehensive understanding of the characteristics of γ′-Fe4N. This study is focused on the variation of the magnetic and the mechanical properties of iron nitride with a change in crystal size represented by lattice constant. As the lattice constant is altered with deformation, magnetic moment of Fe-II atoms is appreciably elevated, while that of Fe-I atoms is nearly unchanged. Dependence of the magnetic moment and the bulk modulus on the lattice constant is examined. Meanwhile, chemical bonds between Fe atoms and N atoms formed across the crystal have been visualized by delocalization of atomic charge density in electron density map, and thermodynamic properties, including entropy, enthalpy, free energy, and heat capacity, are evaluated.
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