Stability and diffusion of chromium(Cr) in vanadium(V),the interaction of Cr with vacancies,and the ideal mechanical properties of V are investigated by first-principles calculations.A single Cr atom is energetically favored in the substitution site.Vacancy plays a key role in the trapping of Cr in V.A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV.The first-principles computational tensile test(FPCTT) shows that the ideal tensile strength is 19.1 GPa at...
【英文摘要】
Stability and diffusion of chromium(Cr) in vanadium(V),the interaction of Cr with vacancies,and the ideal mechanical properties of V are investigated by first-principles calculations.A single Cr atom is energetically favored in the substitution site.Vacancy plays a key role in the trapping of Cr in V.A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV.The first-principles computational tensile test(FPCTT) shows that the ideal tensile strength is 19.1 GPa at...
【基金】
Project supported by the National Natural Science Foundation of China (Grant No.51061130558);
the Natural Science Foundation of Shandong Province of China (Grant No.ZR2011AM014)
【更新日期】
2014-03-06
【分类号】
O469
【正文快照】
1.IntroductionAt present,energy shortage is one of the most criti-cal problems that mankind faces.Nuclear fusion energy,asa clean and infinite energy for future generations,has beenregarded as a solution to the world’s energy supply prob-lem.Nowadays it
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