INVESTIGATION OF COFEBSI ALLOYS COMPOSITION FROM MOLECULAR DYNAMICS AND DFT CALCULATIONS

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MARDANI R.; VAHDANI M.R.K.; Shahmirzaee H.; Daasme P.

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Seminar Paper

Paper Information

Seminar: SYMPOSIUM OF CRYSTALLOGRAPHY AND MINERALOGY OF IRAN
Year:2016 | Issue:23

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Title

INVESTIGATION OF COFEBSI ALLOYS COMPOSITION FROM MOLECULAR DYNAMICS AND DFT CALCULATIONS

Author(s)

MARDANI R. | VAHDANI M.R.K. | Shahmirzaee H. | Daasme P.

Keywords

GIANT MAGNETO IMPEDANCE

COFEBSI

DENSITY FUNCTIONAL THEORY

Abstract

COBALT BASED AMORPHOUS ALLOYS, IN PARTICULAR COFEBSI, HAVE BEEN WIDELY USED TO STUDY THE RESPONSE OF ACIMPEDANCE TO THE EXTERNAL DC MAGNETIC FIELD, I.E., THE SO CALLED GIANT MAGNETO IMPEDANCE (GMI) EFFECT. THE UTILITY OF COFEBSI IN DIFFERENT APPLICATIONS SUCH AS FIELD-SENSITIVE SENSORS IS KNOWN AND PRACTICED. DESPITE THE WEALTH OF EXPERIMENTAL STUDIES ON GMI PROPERTIES OF COFEBSI ALLOYS, NO COMPUTATIONAL APPROACH HAS YET ADDRESSED ELECTRONIC AND MAGNETIC PROPERTIES OF THESE SYSTEMS AT NANOSCALE. IN THIS STUDY, WE HAVE COMPUTED ELECTRONIC AND MAGNETIC PROPERTIES OF AMORPHOUS COFEBSI ALLOY USING A COMBINED MOLECULAR DYNAMICS (MD) AND DENSITY FUNCTIONAL THEORY (DFT) APPROACHES. MD IS USED TO PROVIDE A PHYSICALLY REALISTIC SAMPLING OF DIFFERENT ATOMIC CONFIGURATIONS WHILE THE PROPERTIES SUCH AS DIPOLE MOMENTS AND MAGNETIC SUSCEPTIBILITIES ARE COMPUTED USING DFT. OUR STUDY SHOWS A WIDE SPECTRUM OF ELECTRONIC AS WELL AS MAGNETIC PROPERTIES FOR NANOCLUSTERS OF DIFFERENT SIZES WHICH COULD AIM FUTURE EXPERIMENTAL STUDIES FOR RATIONAL DESIGN OF CO-BASED FERROMAGNETIC ALLOYS.

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APA: Copy

MARDANI, R., VAHDANI, M.R.K., Shahmirzaee, H., & Daasme, P.. (2016). INVESTIGATION OF COFEBSI ALLOYS COMPOSITION FROM MOLECULAR DYNAMICS AND DFT CALCULATIONS. SYMPOSIUM OF CRYSTALLOGRAPHY AND MINERALOGY OF IRAN. SID. https://sid.ir/paper/926445/en

Vancouver: Copy

MARDANI R., VAHDANI M.R.K., Shahmirzaee H., Daasme P.. INVESTIGATION OF COFEBSI ALLOYS COMPOSITION FROM MOLECULAR DYNAMICS AND DFT CALCULATIONS. 2016. Available from: https://sid.ir/paper/926445/en

IEEE: Copy

R. MARDANI, M.R.K. VAHDANI, H. Shahmirzaee, and P. Daasme, “INVESTIGATION OF COFEBSI ALLOYS COMPOSITION FROM MOLECULAR DYNAMICS AND DFT CALCULATIONS,” presented at the SYMPOSIUM OF CRYSTALLOGRAPHY AND MINERALOGY OF IRAN. 2016, [Online]. Available: https://sid.ir/paper/926445/en

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