TRANSPORT-COEFFICIENTS OF LIQUID TRANSITION-METALS - A COMPUTER-SIMULATION STUDY USING THE EMBEDDED-ATOM MODEL

Using the Voter and Chen version of the embedded atom model, we carrie d out molecular dynamics simulations to compute the diffusion constant s and shear viscosities of liquid Pd, Pt, Cu, Ag, and Au as representa tive of single-particle and collective dynamic properties, respectivel y. The generally good agreement between the calculated values and avai lable experimental data is evidence that the Voter and Chen embedded a tom model allows a reliable description of the dynamic properties of l iquid transition metals in spite of being derived from solid-state dat a and the properties of the diatomic molecule. The discrepancy between the reported experimental diffusion constant of liquid Cu and the val ues calculated in this work, together with the consistency of these la tter, suggests that the reported experimental value may be in error. ( C) 1998 American Institute of Physics. [S0021-9606(98)51937-X].