【摘 要】
：
The phase stability, electronic structure, elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) are extensively studied by first principles calculations using CASTEP
【机 构】
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Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 65
【出 处】
：
第七届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The phase stability, electronic structure, elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) are extensively studied by first principles calculations using CASTEP code.The cohesive energy and formation enthalpy show that these compounds are thermodynamically stable.The bonding of manganese nitrides is the combinations of covalent and metallic bonds.In addition, a strong hybridization exists nearby the Fermi level, being characteristic of N-p and Mn-d states.The elastic properties of these nitrides (Mn4N, Mn2N0.86, and MnN) are calculated, such as bulk modulus, shear modulus, Youngs modulus, Poissons ratio, and hardness.The calculated results reveal that Mn2N0.86 and MnN are ductile while Mn4N is brittle and the hardness of these nitrides is 24.35 GPa, 12.01 GPa, and 17.06 GPa, respectively.The MnN compound has the highest Debye temperature (632.1K), while Mn2N0.86 has the lowest Debye temperature (390.5K).The anisotropy of Youngs modulus of Mn4N and MnN compounds is more prominent than Mn2N0.86 at the three crystalline planes.Moreover, the compound of Mn3N2 is unstable structure in mechanical stability.
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