Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

被引:14
作者
Hua, Juan [1 ,2 ,3 ]
Liu, Yue-Lin [3 ]
Li, Heng-Shuai [1 ,2 ,4 ]
Zhao, Ming-Wen [1 ,2 ]
Liu, Xiang-Dong [1 ,2 ]
机构
[1] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
[2] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
[3] Yantai Univ, Dept Phys, Yantai 264005, Peoples R China
[4] Liaocheng Univ, Sch Mech & Automot Engn, Liaocheng 252059, Peoples R China
关键词
vanadium; carbon/nitrogen; vacancy; first-principles; GRAIN-BOUNDARY; TENSILE-STRENGTH; HELIUM; 1ST-PRINCIPLES; IRON; V-4CR-4TI; BEHAVIOR; TI; STABILITY; HYDROGEN;
D O I
10.1088/1674-1056/25/3/036104
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We studied the energetic behaviors of interstitial and substitution carbon (C)/nitrogen (N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site (O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from -6.00 eV to -5.00 eV, which is much deeper than that from -5.00 eV to -3.00 eV for the C-p states. Two impurities in bulk vanadium, C-C, C-N, and N-N can be paired up at the two neighboring O-sites along the < 111 > direction and the binding energies of the pairs are 0.227 eV, 0.162 eV, and 0.201 eV, respectively. Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N-vanadium bonding containing a covalent component.
引用
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页数:8
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