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

Abstract

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.

Authors:
 [1];  [2];  [3];  [4];  [1];  [1]
  1. Princeton Univ., NJ (United States). Dept. of Chemical and Biological Engineering
  2. Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
  3. Princeton Univ., NJ (United States). Dept. of Chemistry
  4. Princeton Univ., NJ (United States). School of Engineering and Applied Science
Publication Date:
Research Org.:
Princeton Univ., NJ (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
OSTI Identifier:
1390514
Alternate Identifier(s):
OSTI ID: 1342441
Grant/Contract Number:  
SC0008598
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 6; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Vella, Joseph R., Chen, Mohan, Stillinger, Frank H., Carter, Emily A., Debenedetti, Pablo G., and Panagiotopoulos, Athanassios Z. Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.064202.
Vella, Joseph R., Chen, Mohan, Stillinger, Frank H., Carter, Emily A., Debenedetti, Pablo G., & Panagiotopoulos, Athanassios Z. Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field. United States. doi:10.1103/PhysRevB.95.064202.
Vella, Joseph R., Chen, Mohan, Stillinger, Frank H., Carter, Emily A., Debenedetti, Pablo G., and Panagiotopoulos, Athanassios Z. Wed . "Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field". United States. doi:10.1103/PhysRevB.95.064202. https://www.osti.gov/servlets/purl/1390514.
@article{osti_1390514,
title = {Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field},
author = {Vella, Joseph R. and Chen, Mohan and Stillinger, Frank H. and Carter, Emily A. and Debenedetti, Pablo G. and Panagiotopoulos, Athanassios Z.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.95.064202},
journal = {Physical Review B},
number = 6,
volume = 95,
place = {United States},
year = {Wed Feb 01 00:00:00 EST 2017},
month = {Wed Feb 01 00:00:00 EST 2017}
}

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