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, the geometry optimization calculations of possible sites for Zn or S atom in top three layers have been performed. The vacancy formation energy of sphalerite (110) surface is defined as  ... for top three layers have been performed. The vacancy formation energy values are listed in Table 2. It can be seen from Table 2 that both Zn vacancy and S vacancy cannot be formed spontaneously......
), was taken as a stability criterion of liquid phase. On the other hand, vacancy formation energy (ΔHh) was used to evaluate the stability of amorphous phase due to the linear relationship between... can be cast into amorphous alloys with 2 mm in diameter. Key words: metallic glasses; glass forming ability; vacancy formation energy; composition design  ......
Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle CalculationsJun CAI,Daogang LUSchool of Nuclear Science and Engineering, North China Electric Power University摘 要:The structure and energy of He impurities and vacancy on (001) surface of bcc iron are investigated by an ab initio......
interstitial site and the tetrahedral interstitial sites. The calculated results show that the major defects studied have a high formation energy in excess of 5 eV, and the gallium substitutional site is favorable for incorporation. MgGa has particularly low formation energy 1.19 eV and can be expected to incorporate readily into GaN. The local crystal structural changes around the impurity......
, Tianjin 300130, China) Abstract:The defect behaviors, such as fundamental point defect, defect pair formation and oxygen vacancy migration in ceria, were studied on the basis of energy minimization... compensation mechanism. The association energy of an oxygen vacancy with a substitutional cation depends on dopant cation radius. The favorable migration route for oxygen vacancy with the lowest migration energy......
structures were analyzed. To get accurate value of formation energy and charge transfer levels, several technical details must be considered, such as the position of EVBM originating from supercell size... for the two limiting values of extreme O-rich conditions and extreme Ti-rich conditions. Under extreme Ti-rich conditions, Ti4+ interstitial and VO2+ have very low formation energy, and wound thus exist......
, Tianjin 300160, China; 3. China Institute of Atomic Energy, Beijing 102413, China Received 10 April 2006; accepted 25 April 2006 Abstract: The difference of annealing behaviors of vacancy-oxygen... a pair of Si neighbors of the vacancy and is called an off-center substitutional oxygen, or A-center. Upon further irradiation, the trapping of vacancies by the A-center results in the formation......
; photocatalytic activity; O2 evolution; oxygen vacancy; photo splitting water 1 Introduction With the gradual depletion of fossil energy, more and more attention is paid to renewable hydrogen energy...J. Cent. South Univ. Technol. (2010) 17: 943-946 DOI: 10.1007/s11771-010-0581-6 Light energy conversion device for photocatalyst 2.0%WO3-TiO2 withoxygen vacancies for water splitting TONG Hai......
Lewis acid-oxygen vacancy interfacial synergistic catalysis over SO42-/Ce0.84Zr0.16O2-WO3-ZrO2 for N,N-diethylation of aniline with ethanolYacheng Liu1,Qifan Mao1,Xiaoyan Cao1,Xin Huang1,Kaijun...="ChDivSummary" name="ChDivSummary">He rein,a new mechanism involving Lewis acid-oxygen vacancy interfacial synergistic catalysis fo r aniline N,N-diethylation with ethanol was proposed,and the SO42......
Lewis acid-oxygen vacancy interfacial synergistic catalysis over SO42-/Ce0.84Zr0.16O2-WO3-ZrO2 for N,N-diethylation of aniline with ethanolYacheng Liu1,Qifan Mao1,Xiaoyan Cao1,Xin Huang1,Kaijun...="ChDivSummary" name="ChDivSummary">He rein,a new mechanism involving Lewis acid-oxygen vacancy interfacial synergistic catalysis fo r aniline N,N-diethylation with ethanol was proposed,and the SO42......