Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field

JR Vella and M Chen and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, PHYSICAL REVIEW B, 95, 064202 (2017).

DOI: 10.1103/PhysRevB.95.064202

A new modified embedded-atom method (MEAM) force field is developed for liquid tin. Starting from the Ravelo and Baskes force field Phys. Rev. Lett. 79, 2482 (1997), the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.

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