TY - JOUR
T1 - Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field
AU - Vella, Joseph R.
AU - Chen, Mohan
AU - Stillinger, Frank H.
AU - Carter, Emily A.
AU - Debenedetti, Pablo G.
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
The authors thank the Office of Fusion Energy Science, US Department of Energy, which gave support for this work under Award No. DE-SC0008598. The authors are also grateful to Michael Baskes for helpful discussions on implementing his tin force field in LAMMPS and the Terascale Infrastructure for Groundbreaking Research in Science and Engineering (TIGRESS) high-performance computing center at Princeton University for computational resources.
Publisher Copyright:
© 2017 American Physical Society.
PY - 2017/2/1
Y1 - 2017/2/1
N2 - 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)PRLTAO0031-900710.1103/PhysRevLett.79.2482], 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.
AB - 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)PRLTAO0031-900710.1103/PhysRevLett.79.2482], 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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U2 - 10.1103/PhysRevB.95.064202
DO - 10.1103/PhysRevB.95.064202
M3 - Article
AN - SCOPUS:85013046175
SN - 2469-9950
VL - 95
JO - Physical Review B
JF - Physical Review B
IS - 6
M1 - 064202
ER -