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Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys
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نویسنده
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arianfar f. ,rostamian r. ,behnejad h.
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منبع
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physical chemistry research - 2017 - دوره : 5 - شماره : 2 - صفحه:359 -366
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چکیده
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In this study, the operations of melting au15ag40 nanoalloy is studied using the molecular dynamics simulation through the gupta multiparticle potential and the nonergodicity of simulation is eliminated by the multiple histogram method. the melting characteristics were specified by the analysis of differences in the potential energy. the calculations indicated that the melting of au15ag40 nanoalloy starts at 470 k and then rises to peak at 505 k and at about 600 k the total au15ag40 is melted. we also obtained the lindemann parameter and other properties at several temperatures during the simulation. the power spectrum values at zero frequency were used to show the intensity of diffusive motions at the given temperature.
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کلیدواژه
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Nanoalloys ,Molecular dynamics simulation ,Melting mechanism ,Gupta many body model ,Multiple histogram method
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آدرس
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university of tehran, school of chemistry, university college of science, department of physical chemistry, ایران, university of tehran, school of chemistry, university college of science, department of physical chemistry, ایران, university of tehran, school of chemistry, university college of science, department of physical chemistry, ایران
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Authors
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