The Stability, Electronic Structure, Elastic and Metallic Properties of Manganese Nitrides
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, Young”s modulus, Poisson”s 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 Young”s 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.
Inorganic compounds Crystal structure Electronic structure Mechanical properties
Ran Yu Jing Feng Xiaoyu Chong Yehua Jiang Rong Zhou Wen Yuan
Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 65 School of Engineering and Applied Sciences,Harvard University,Cambridge,MA 02138,USA Environmental Energy Technologies Division,Lawrence Berkeley National Laboratory,Berkeley,CA 94720,U
国内会议
苏州
英文
919-935
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）