skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
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 = {2017},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
journal, October 2012

  • Aragones, J. L.; Valeriani, C.; Vega, C.
  • The Journal of Chemical Physics, Vol. 137, Issue 14
  • DOI: 10.1063/1.4758700

The viscosities of lead, tin, and Pb-Sn alloys
journal, June 1970

  • Thresh, H. R.; Crawley, A. F.
  • Metallurgical Transactions, Vol. 1, Issue 6
  • DOI: 10.1007/BF02641997

Auger/LEED investigation of Sn on Mo (100)
journal, August 1971


Constant-pressure equations of motion
journal, September 1986


First-principles study of the structural properties of Sn under pressure
journal, September 1991


Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations
journal, March 2012

  • Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane
  • The Journal of Chemical Physics, Vol. 136, Issue 9
  • DOI: 10.1063/1.3687243

Hoover NPT dynamics for systems varying in shape and size
journal, February 1993

  • Melchionna, Simone; Ciccotti, Giovanni; Lee Holian, Brad
  • Molecular Physics, Vol. 78, Issue 3
  • DOI: 10.1080/00268979300100371

Spreading of lithium on a stainless steel surface at room temperature
journal, January 2016


A viable tin-lead solder substitute: Sn-Ag-Cu
journal, July 1994

  • Miller, Chad M.; Anderson, Iver E.; Smith, Jack F.
  • Journal of Electronic Materials, Vol. 23, Issue 7
  • DOI: 10.1007/BF02653344

Further experiments on liquid Indium and Tin self-diffusion
journal, December 1958

  • Careri, G.; Paoletti, A.; Vicentini, M.
  • Il Nuovo Cimento, Vol. 10, Issue 6
  • DOI: 10.1007/BF02859571

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Metallurgy of low temperature Pb-free solders for electronic assembly
journal, January 1995


Surface tension of tin and its alloys with lead
journal, August 2007

  • Alchagirov, B. B.; Kurshev, O. I.; Taova, T. M.
  • Russian Journal of Physical Chemistry A, Vol. 81, Issue 8
  • DOI: 10.1134/S0036024407080195

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
journal, March 2016


Measurement of viscosity, density and surface tension of metal melts
journal, May 1997

  • Friedrichs, Hans Adolf; Ronkow, Leonid Wladimirowitsch; Zhou, Yongmao
  • Steel Research, Vol. 68, Issue 5
  • DOI: 10.1002/srin.199701780

The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

Density and Thermal Expansion of Molten Manganese, Iron, Nickel, Copper, Aluminum and Tin by Means of the Gamma-Ray Attenuation Technique
journal, January 1995


Correlation between viscosity of molten Cu–Sn alloys and phase diagram
journal, January 2007


Design integration of liquid surface divertors
journal, November 2004


Polytherms of angles of aluminum and aluminum-lithium alloy wetting by tin-based melts
journal, March 2014

  • Dalakova, N. V.; Elekoeva, K. M.; Kashezhev, A. Z.
  • Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques, Vol. 8, Issue 2
  • DOI: 10.1134/S1027451014020347

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
journal, October 1984

  • Frenkel, Daan; Ladd, Anthony J. C.
  • The Journal of Chemical Physics, Vol. 81, Issue 7
  • DOI: 10.1063/1.448024

Equilibrium properties and the phase transition of grey and white tin
journal, February 1981


Reference Data for the Density and Viscosity of Liquid Copper and Liquid Tin
journal, September 2010

  • Assael, Marc J.; Kalyva, Agni E.; Antoniadis, Konstantinos D.
  • Journal of Physical and Chemical Reference Data, Vol. 39, Issue 3
  • DOI: 10.1063/1.3467496

Modified embedded-atom potentials for cubic materials and impurities
journal, August 1992


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Physics and materials challenges for lead-free solders
journal, February 2003

  • Tu, K. N.; Gusak, A. M.; Li, M.
  • Journal of Applied Physics, Vol. 93, Issue 3
  • DOI: 10.1063/1.1517165

Computer simulation study of liquid lithium at 470 and 843 K
journal, November 1994

  • Canales, Manel; González, Luis Enrique; Padró, Joan Àngel
  • Physical Review E, Vol. 50, Issue 5
  • DOI: 10.1103/PhysRevE.50.3656

Beitrag zur Messung der Viskosität metallischer Schmelzen bei hohen Temperaturen
journal, February 1963

  • Schenck, Hermann; Frohberg, Martin G.; Hoffmann, Karl
  • Archiv für das Eisenhüttenwesen, Vol. 34, Issue 2
  • DOI: 10.1002/srin.196303421

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Interaction of a tin-based capillary porous structure with ITER/DEMO relevant plasma conditions
journal, August 2015


Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
journal, March 2008


Liquid metals as alternative solution for the power exhaust of future fusion devices: status and perspective
journal, April 2014


Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method
journal, April 2015

  • Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z.
  • AIChE Journal, Vol. 61, Issue 9
  • DOI: 10.1002/aic.14795

Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium
journal, December 2011

  • Cui, Zhiwei; Gao, Feng; Cui, Zhihua
  • Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 1
  • DOI: 10.1088/0965-0393/20/1/015014

The Absolute Viscosity of Some Lead-Tin Alloys
journal, January 1968


Atomistic calculations of composite interfaces
journal, May 1994

  • Baskes, M. I.; Angelo, J. E.; Bisson, C. L.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 2, Issue 3A
  • DOI: 10.1088/0965-0393/2/3A/006

First-principle and molecular dynamics calculations for physical properties of Ni–Sn alloy system
journal, March 2015


The Embedded Atom Model and large-scale MD simulation of tin under shock loading
journal, May 2014


System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

  • Yeh, In-Chul; Hummer, Gerhard
  • The Journal of Physical Chemistry B, Vol. 108, Issue 40
  • DOI: 10.1021/jp0477147

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984


Effect of Temperature on the Desorption of Lithium from Molybdenum(110) Surfaces: Implications for Fusion Reactor First Wall Materials
journal, April 2016

  • Chen, Mohan; Roszell, John; Scoullos, Emanuel V.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 26
  • DOI: 10.1021/acs.jpcb.6b02092

Six cases of reliability study of Pb-free solder joints in electronic packaging technology
journal, June 2002


A Comparison of Surface Tension, Viscosity, and Density of Sn and Sn–Ag Alloys Using Different Measurement Techniques
journal, June 2011

  • Gancarz, Tomasz; Moser, Zbigniew; Gąsior, Władysław
  • International Journal of Thermophysics, Vol. 32, Issue 6
  • DOI: 10.1007/s10765-011-1011-1

Inhomogeneous Electron Gas
journal, November 1964


On the Interaction of Electrons in Metals
journal, December 1934


Diffusion coefficient of Sn 113 , Sb 124 , Ag 1 1 0 m , and Au 195 in liquid Sn
journal, June 1980


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Effective pair interatomic potential and self-diffusion of molten tin
journal, October 2002


High pressure melting curve of tin measured using an internal resistive heating technique to 45 GPa
journal, June 2012

  • Weir, S. T.; Lipp, M. J.; Falabella, S.
  • Journal of Applied Physics, Vol. 111, Issue 12
  • DOI: 10.1063/1.4730968

Self-Regulated Plasma Heat Flux Mitigation Due to Liquid Sn Vapor Shielding
journal, April 2016


A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium
journal, September 2014

  • Vella, Joseph R.; Stillinger, Frank H.; Panagiotopoulos, Athanassios Z.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 29
  • DOI: 10.1021/jp5077752

D, He and Li sputtering of liquid eutectic Sn–Li
journal, March 2001


Compressibility of 18 metals to 45 kbar
journal, October 1970


Elastic Constants of β Tin from 4.2°K to 300°K
journal, December 1960


Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane
journal, January 1994

  • Daivis, Peter J.; Evans, Denis J.
  • The Journal of Chemical Physics, Vol. 100, Issue 1
  • DOI: 10.1063/1.466970

Equilibrium and Thermodynamic Properties of Grey, White, and Liquid Tin
journal, September 1997


Raman Scattering in Gray Tin
journal, February 1971


Optimization by Simulated Annealing
journal, May 1983


Wetting properties of liquid lithium on select fusion relevant surfaces
journal, December 2014


Review of data for the surface tension of pure metals
journal, January 1993


The surface tension of liquid tin between its melting point and 2100°K
journal, January 1964


Atomistic potentials for the molybdenum–silicon system
journal, March 1999