Molecular dynamics simulation of self-diffusion coefficients for liquid metals |
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Authors: | Ju Yuan-Yuan Zhang Qing-Ming Gong Zi-Zheng and Ji Guang-Fu |
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Institution: | [1]tate Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 10008 I, China [2]National Key Laboratory of Science and Technology on Reliability and Environment Engineering, [3]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics,China Academy of F.ngineering Physics, Mianyang 621900, China |
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Abstract: | The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes-Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. |
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Keywords: | molecular dynamics self-diffusion coefficients shear-viscosity liquid metals |
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