Vacancy trapping behaviors of oxygen in tungsten: A first-principles study
作者： Abdullah Alkhamees , Hong-Bo Zhou , Yue-Lin Liu , Shuo Jin , Ying Zhang
DOI: 10.1016/J.JNUCMAT.2013.01.317
关键词:
摘要: Abstract We have investigated the interaction between oxygen (O) and vacancy in tungsten (W) using a first-principles simulation method. show that single O atom prefers to occupy site of ∼1.28 A off center close an octahedral interstitial W with trapping energy −3.05 eV. Multi atoms exhibit repulsive at vacancy, mono-vacancy can hold six three via “ simultaneous way” sequential , respectively, without formation 2 or 3 molecule. demonstrate stronger W–O bonds form when segregate into which is similar WO compound. All these results suggest strong characteristic W.
harvard.edu
sci-hub.se 参考文章(34)
Yue-Lin Liu, Ying Zhang, Hong-Bo Zhou, Guang-Hong Lu, Feng Liu, G.-N. Luo, Vacancy trapping mechanism for hydrogen bubble formation in metal Physical Review B. ,vol. 79, pp. 172103- ,(2009) , 10.1103/PHYSREVB.79.172103
Li-Hua Liu, Ying Zhang, Xue-Lan Hu, Guang-Hong Lu, Formation of a coplanar O-Al bonding cluster: the effect of O impurity on a Σ = 5 NiAl grain boundary from first-principles. Journal of Physics: Condensed Matter. ,vol. 21, pp. 015002- ,(2009) , 10.1088/0953-8984/21/1/015002
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
YE WEI, YING ZHANG, GUANG-HONG LU, HUIBIN XU, SITE PREFERENCE AND ELASTIC PROPERTIES OF A2-Ti3Al WITH OXYGEN IMPURITY: A FIRST-PRINCIPLES STUDY International Journal of Modern Physics B. ,vol. 24, pp. 2749- 2755 ,(2010) , 10.1142/S021797921006557X
Abdullah Alkhamees, Yue-Lin Liu, Hong-Bo Zhou, Shuo Jin, Ying Zhang, Guang-Hong Lu, First-principles investigation on dissolution and diffusion of oxygen in tungsten Journal of Nuclear Materials. ,vol. 393, pp. 508- 512 ,(2009) , 10.1016/J.JNUCMAT.2009.07.012
Ye Wei, Hong-Bo Zhou, Ying Zhang, Guang-Hong Lu, Huibin Xu, Effects of O in a binary-phase TiAl-Ti3Al alloy: from site occupancy to interfacial energetics. Journal of Physics: Condensed Matter. ,vol. 23, pp. 225504- ,(2011) , 10.1088/0953-8984/23/22/225504
Hong-Bo Zhou, Yue-Lin Liu, Shuo Jin, Ying Zhang, G.-N. Luo, Guang-Hong Lu, Towards suppressing H blistering by investigating the physical origin of the H–He interaction in W Nuclear Fusion. ,vol. 50, pp. 115010- ,(2010) , 10.1088/0029-5515/50/11/115010
C. Domain, C. S. Becquart, J. Foct, Ab initio study of foreign interstitial atom (C, N) interactions with intrinsic point defects in α -Fe Physical Review B. ,vol. 69, pp. 144112- ,(2004) , 10.1103/PHYSREVB.69.144112
Ye Wei, Ying Zhang, Hong-Bo Zhou, Guang-Hong Lu, Huibin Xu, First-principles investigation on shear deformation of a TiAl/Ti3Al interface and effects of oxygen Intermetallics. ,vol. 22, pp. 41- 46 ,(2012) , 10.1016/J.INTERMET.2011.10.016
Xue-Lan Hu, Ying Zhang, Guang-Hong Lu, Tianmin Wang, Bonding characteristics in NiAl intermetallics with O impurity: a first-principles computational tensile test. Journal of Physics: Condensed Matter. ,vol. 21, pp. 025402- 025402 ,(2009) , 10.1088/0953-8984/21/2/025402