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

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:

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

Publication Date:: 2017-02-01

Research Org.:: Princeton Univ., NJ (United States)

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

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.

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                    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.  https://doi.org/10.1103/PhysRevB.95.064202

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                    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.  https://doi.org/10.1103/PhysRevB.95.064202.  https://www.osti.gov/servlets/purl/1390514.

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@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}

}

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

Abstract

Citation Formats

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

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

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

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

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

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

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

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

The Compressibility of Media under Extreme Pressures journal, September 1944

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

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

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

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

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

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

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

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

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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

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

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

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

First-principles study of elastic properties and pressure-induced phase transitions of Sn: LDA versus GGA results journal, June 2003

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

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

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

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

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
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The viscosities of lead, tin, and Pb-Sn alloys
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Auger/LEED investigation of Sn on Mo (100)
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Constant-pressure equations of motion
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First-principles study of the structural properties of Sn under pressure
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Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations
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Hoover NPT dynamics for systems varying in shape and size
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Spreading of lithium on a stainless steel surface at room temperature
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A viable tin-lead solder substitute: Sn-Ag-Cu
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Further experiments on liquid Indium and Tin self-diffusion
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Metallurgy of low temperature Pb-free solders for electronic assembly
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Surface tension of tin and its alloys with lead
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Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
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Measurement of viscosity, density and surface tension of metal melts
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The Compressibility of Media under Extreme Pressures
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Density and Thermal Expansion of Molten Manganese, Iron, Nickel, Copper, Aluminum and Tin by Means of the Gamma-Ray Attenuation Technique
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Correlation between viscosity of molten Cu–Sn alloys and phase diagram
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Design integration of liquid surface divertors
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Polytherms of angles of aluminum and aluminum-lithium alloy wetting by tin-based melts
journal, March 2014

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres
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Equilibrium properties and the phase transition of grey and white tin
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Reference Data for the Density and Viscosity of Liquid Copper and Liquid Tin
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Modified embedded-atom potentials for cubic materials and impurities
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A unified formulation of the constant temperature molecular dynamics methods
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Physics and materials challenges for lead-free solders
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Computer simulation study of liquid lithium at 470 and 843 K
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Beitrag zur Messung der Viskosität metallischer Schmelzen bei hohen Temperaturen
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Self-Consistent Equations Including Exchange and Correlation Effects
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Interaction of a tin-based capillary porous structure with ITER/DEMO relevant plasma conditions
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Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
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Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb
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Liquid metals as alternative solution for the power exhaust of future fusion devices: status and perspective
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Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method
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Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium
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The Absolute Viscosity of Some Lead-Tin Alloys
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Atomistic calculations of composite interfaces
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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

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

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

Inhomogeneous Electron Gas
journal, November 1964

On the Interaction of Electrons in Metals
journal, December 1934

Diffusion coefficient of ${}^{113}{Sn}$ , ${}^{124}{Sb}$ , ${}^{110 m}{Ag}$ , and ${}^{195}{Au}$ 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

First-principles study of elastic properties and pressure-induced phase transitions of Sn: LDA versus GGA results
journal, June 2003

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

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

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

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