Viscosities of Liquid Metal Alloys from Nonequilibrium Molecular Dynamics.pdfVIP

Phys Rev E Viscosities of Liquid Metal Alloys from Nonequilibrium Molecular Dynamics Yue Qi Tahir C agn Yoshitaka Kimura and Willi am A Go ddard I I I Materials and Process Simulation Center Beckman Institute Division of Chemistry and Chemical Engineering California Institute of Technology Pasadena California Abstract We have develop ed a nonequilibrium molecular dynamics NEMD approach to predict viscosity by including external shear rates directly into the Hamiltonian equations of motion Using the quantum SuttonChen QSC manyb o dy p otentials for Au and Cu we applied NEMD to predict the viscosity as a function of shear rates for Aux Cu1 x alloys with x ranging from to This was done for temp eratures of K to K The predicted viscosities are in reasonable agreement with exp eriment In particular we nd that xing the density and changing the temp erature leads to very littl e change in the shear viscosity Thus the temp erature dep endence of viscosity is due mainly to the change in density with temp erature Jp Di Ax Pc Mv Dk To whom corresp ondence should b e addressed Intro duction Reliable data on the viscosity of liquid metals is imp ortant for designing and op timizing of metallurgical pro cesses such as rening casting welding and solidication Unfortunately exp erimental data on viscosity is inadequate for the needs of to days tech nology Equations have b een prop osed to estimate the viscosity of liquid metals based on exp erimental and theoretical relations eg recent work by Hirai 1 and Seetharaman2 but these equations may not provide adequate accuracy Our ob jective is to provide a bridge b etween ex