Nb基合金中氧原子扩散及团簇化的第一性原理
收稿日期: 2014-04-16
修回日期: 2014-07-07
网络出版日期: 2014-07-21
Diffusion and Clustering of Oxygen Atom in Nb-based Alloys：A First-principles
Received date: 2014-04-16
Revised date: 2014-07-07
Online published: 2014-07-21
利用第一性原理计算，研究了氧原子在Nb中的扩散现象以及施加应变的影响，并对氧原子在Nb-Ti、Nb-Zr合金中的团簇化进行了计算分析。发现在单向应变下，在平行于应变方向上，氧原子的扩散势垒随着应变的增大不断减小，当应变为10%时，扩散激活能从初始的0.92 eV 降低至0.5 eV 左右；在垂直于应变方向上，氧原子更容易扩散至被拉长的八面体间隙中，即单向应变下氧原子会在Nb中沿应变方向聚集排列，这会在实际材料中导致应力的集中。计算研究了氧原子在Nb合金中的团簇化问题，发现在纯Nb中，氧原子倾向于均匀分布而不是形成氧原子对；添加合金元素Ti和Zr后，随着氧原子浓度的升高，氧原子对将在合金元素周围形成，Zr周围氧原子对的形成可使体系的能量降低0.29 eV。
祝令刚 , 胡青苗 , 孙志梅 . Nb基合金中氧原子扩散及团簇化的第一性原理[J]. 航空学报, 2014 , 35(10) : 2834 -2840 . DOI: 10.7527/S1000-6893.2014.0147
First-principles calculation is used to investigate the diffusion of oxygen atom under axial strain in Nb, as well as the clustering of oxygen in Nb-Ti and Nb-Zr alloys. It is found that with the increase of the axial-strain, the energy barrier in the direction parallel to the applied strain becomes lower, and when the strain is 10%, the energy barrier decreases from 0.92 eV to 0.5 eV. In the direction perpendicular to the strain, oxygen atom can diffuse into the elongated octahedral interstices more easily; therefore, oxygen atom tends to accumulate in the direction of applied strain which will lead to the stress concentration in real alloy. For the computations about the clustering of oxygen atom, it is found that in pure Nb, oxygen atom prefers to distribute uniformly in the system instead of forming atom pairs; however, when the alloying elements Ti and Zr are added, the formation of oxygen atom pairs becomes energy favorable, especially when the concentration of oxygen atom is relatively high. The result show that when one oxygen atom pair forms around Zr, the total energy of the system can be decreased by 0.29 eV.
[1] Ghosh G, Olson G B. Integrated design of Nb-based superalloys: Ab initio calculations,computational thermodynamics and kinetics,and experimental results[J]. Acta Materialia, 2007, 55(10):3281-3303.
[2] Zhu L G. Theoretical study on the oxidation of Ti and Nb-based alloys[D]. Shenyang: Insititute of Metal Research, Chinese Academy of Sciences, 2014. (in Chinese) 祝令刚. Ti和Nb合金中氧化问题的理论研究[D].沈阳:中国科学院金属研究所, 2014.
[3] Birks N, Meier G H, Pettit F S. Introduction to the high-temperature oxidation of metals[M]. Xin L, Wang W, translated. Beijing: High Education Press, 2010: 84-85. (in Chinese) Birks N, Meier G H, Pettit F S. 金属高温氧化导论[M].辛丽,王文,译. 北京:高等教育出版社,2010: 84-85.
[4] Murakami T, Sasaki S, Ichikawa K, et al. Microstructure, mechanical properties and oxidation behavior of Nb-Si-Al and Nb-Si-N powder compacts prepared by spark plasma sintering[J]. Intermetallics, 2001, 9(7):621-627.
[5] Bewlay B P, Jackson M R, Zhao J C, et al. A review of very-high-temperature Nb-silicide-based composites[J]. Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, 2003, 34(10):2043-2052.
[6] Cheng J C, Yi S, Park J S. Oxidation behaviors of Nb-Si-B ternary alloys at 1100 ℃ under ambient atmosphere[J]. Intermetallics, 2012, 23:12-19.
[7] Yin F X, Yu L M, Ping D H. Modeling and control of the high damping behavior in Ti-Nb-O alloys[J]. Materials Science and Engineering: A, 2009, 521-522:372-375.
[8] Yu L M, Yin F X, Ping D H. Natural mechanism of the broadened Snoek relaxation profile in ternary body-centered-cubic alloys[J]. Physical Review B, 2007, 75(17):174105-174112.
[9] Yu L M, Yin F X. Internal friction of Niobium-Titanium-Oxygen alloys[J]. Journal of Materials Science, 2007, 42(18):7819-7826.
[10] Zhu L G, Wang H, Hu Q M, et al. Trapping of interstitial defects: filling the gap between the experimental measurements and DFT calculations[J]. Journal of Physics: Condensed Matter, 2013, 25(43): 435402-435408.
[11] Wang L, Shang J X, Wang F H, et al. Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study[J]. Acta Materialia, 2013, 61(5):1726-1738.
[12] Wang Q G, Shang J X, Yang Z. First-principles study on the initial oxidization of a Nb(100) surface[J]. The Journal of Physical Chemistry C, 2012, 116(44): 23371-23376.
[13] Todorova M, Reuter K, Scheffler M. Density-functional theory study of the initial oxygen incorporation in Pd(111)[J]. Physical Review B, 2005, 71(19): 195403-195410.
[14] Zhu L G, Hu Q M, Yang R, et al. Binding of an oxide layer to a metal: The case of Ti(10-10)/TiO2(100)[J]. The Journal of Physical Chemistry C, 2012, 116(6): 4224-4233.
[15] Zhu L G, Hu Q M, Yang R, et al. Atomic-scale modeling of the dynamics of titanium oxidation[J]. The Journal of Physical Chemistry C, 2012, 116(45): 24201-24205.
[16] Kresse G, Furthmuller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J]. Computational Materials Science, 1996, 6(1): 15-50.
[17] Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16): 11169-11186.
[18] Perdew J P, Wang Y. Pair-distribution function and its coupling-constant average for the spin-polarized electron gas[J]. Physical Review B, 1992, 46(20): 12947-12954.
[19] Blöchl P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50(24): 17953-17979.
[20] Ikehata H, Nagasako N, Furuta T, et al. First-principles calculations for development of low elastic modulus Ti alloys[J]. Physical Review B, 2004, 70(17): 174113-174120.
[21] Henkelman G, Uberuaga B P, Jonsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths[J]. The Journal of Chemical Physics, 2000, 113(22): 9901-9904.
[22] Vykhodets V B, Kurennykh T E, Lakhtin A S, et al. Activation energy of hydrogen, oxygen, and nitrogen diffusion in metals[J]. Doklady Physical Chemistry, 2005, 401(4): 56-58.
[23] Li C X, Luo H B, Hu Q M, et al. Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier[J]. Computational Materials Science, 2012, 58: 67-70.
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