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

Vella, Joseph R.; Chen, Mohan; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

doi:10.1103/PhysRevB.95.064202

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

Journal Article · Wed Feb 01 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.064202· OSTI ID:1390514

Vella, Joseph R. ^[1]; Chen, Mohan ^[2]; Stillinger, Frank H. ^[3]; Carter, Emily A. ^[4]; Debenedetti, Pablo G. ^[1]; Panagiotopoulos, Athanassios Z. ^[1]

Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
Princeton Univ., NJ (United States). Dept. of Chemistry
Princeton Univ., NJ (United States). School of Engineering and Applied Science

We developed a new modified embedded-atom method (MEAM) force field 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. We show 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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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0008598

OSTI ID:: 1390514

Alternate ID(s):: OSTI ID: 1342441

Journal Information:: Physical Review B, Vol. 95, Issue 6; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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