Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Ab-initio calculation on Co substitution into NiSi

NiSi에의 Co 치환에 대한 ab-initio 계산

  • Kim, Yeong-Cheol (Dept. Materials Engineering, Korea University of Technology and Education) ;
  • Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education)
  • 김영철 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부)
  • Published : 2007.07.27
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Abstract

Cobalt subtitution on NiSi is investigated by using an ab-initio calculation. Firstly, a relaxed NiSi structure is calculated and the calculated lattice parameters are compared with experimentally determined lattice parameters. The calculated values are smaller than the experimental values by about 2%. As the calculation is based on 0 K, and the experimental measurement is performed at room temperature, those values are in good agreement. Next, a Co atom substitutes a Ni and Si site, respectively, to evaluate the preferable site between them. Co prefers Ni site to Si site. The calculated total energy also indicates that the Co substitution to Ni site stabilizes the NiSi structure. Therefore, the thermal stability of NiSi with Co addition can be achieved by the structure stabilization of NiSi by Co substitution into Ni site of NiSi.

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References

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