Phase Stability and Electronic Properties of Cr_2N Doped with Transition Metals (W,Mo,Nb,Fe,Ni) AITranslate
Abstract AITranslate
Phase stability and electronic properties of pure Cr2 N and Cr2 N doped with transition metals （W, Mo, Nb, Fe, Ni） were investigated by the first-principles calculation based on the density functional theory. Stable Cr23MN12 （M= W, Mo, Nb, Fe, Ni） composite nitride can be formed by replacing Cr with W, Mo, Nb, Fe and Ni in Cr2 N supercells, based on the formation enthalpy and cohesive energy. Among the doping elements,Nb is most easily doped in Cr2 N to form Cr23 NbN12 composite nitride. Cr23 WN12 and Cr23 MoN12 are more stable than pure Cr24N12, due to orbit hybridization of W-5d, Mo-4d and N-2p. Compared with pure Cr2 N, Cr23 FEN12 and Cr23 NiNe2 have reduced stability and enhanced electrochemical activity, owing to the charge transfer from N to Fe and Ni.
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Chinese Library Classification Number:O472[理学—半导体物理]
Citation Information:
Phase stability and electronic properties of pure Cr2 N and Cr2 N doped with transition metals （W, Mo, Nb, Fe, Ni） were investigated by the first-principles calculation based on the density functional theory. Stable Cr23MN12 （M= W, Mo, Nb, Fe, Ni） composite nitride can be formed by replacing Cr with W, Mo, Nb, Fe and Ni in Cr2 N supercells, based on the formation enthalpy and cohesive energy. Among the doping elements,Nb is most easily doped in Cr2 N to form Cr23 NbN12 composite nitride. Cr23 WN12 and Cr23 MoN12 are more stable than pure Cr24N12, due to orbit hybridization of W-5d, Mo-4d and N-2p. Compared with pure Cr2 N, Cr23 FEN12 and Cr23 NiNe2 have reduced stability and enhanced electrochemical activity, owing to the charge transfer from N to Fe and Ni.
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| GB/T 7714-2015 | [1] HUANG Hui, ZHANG Cai-li, HE Yan, et al. Phase Stability and Electronic Properties of Cr_2N Doped with Transition Metals (W,Mo,Nb,Fe,Ni)[J]. Rare Metals and Cemented Carbides, 2017(3): 31-35. |
| MLA | [1] HUANG Hui, et al., "Phase Stability and Electronic Properties of Cr_2N Doped with Transition Metals (W,Mo,Nb,Fe,Ni)." Rare Metals and Cemented Carbides, no. 3, 2017, pp. 31-35. |
| APA | [1] HUANG Hui, ZHANG Cai-li, HE Yan, SUN Qi, & HAN Pei-de. (2017). Phase Stability and Electronic Properties of Cr_2N Doped with Transition Metals (W,Mo,Nb,Fe,Ni). Rare Metals and Cemented Carbides(3), 31-35. |
| IEEE | [1] HUANG Hui, ZHANG Cai-li, HE Yan, SUN Qi, and HAN Pei-de, "Phase Stability and Electronic Properties of Cr_2N Doped with Transition Metals (W,Mo,Nb,Fe,Ni)," Rare Metals and Cemented Carbides, no. 3, pp. 31-35, 2017. keywords: {Cr2 N alloy;transition metal doping;phase stability;electronic property;the first-principles calculation} |