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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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  • Cited by 1
  • Structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys have been studied by Monte Carlo and molecular-dynamics simulations based upon three different embedded-atom method (EAM) interatomic potentials, namely those due to Foiles and Daw (FD) [J. Mater. Res. {bold 2}, 5 (1987)], Voter and Chen (VC) [in {ital Characterization of Defects in Materials}, edited by R. W. Siegel {ital et al.} MRS Symposia Proceedings. No. 82 (Materials Research Society, Pittsburgh, 1987), p.175] and Ludwig and Gumbsch (LG) [Model. Simul. Mater. Sci. Eng. {bold 3}, 533 (1995)]. We present detailed comparisons between calculated results and experimental data for structure factors, atomicmore » volumes, enthalpies of mixing, activities, and viscosities. Calculated partial structure factors are found to be in semiquantitative agreement with published neutron scattering measurements for Ni{sub 20}Al{sub 80} alloys, indicating that short-range order in the liquid phase is qualitatively well described. Calculated thermodynamic properties of mixing are found to agree very well with experimental data for Ni compositions greater than 75 atomic {percent}, while for alloys richer in Al the magnitudes of the enthalpies and entropies of mixing are significantly underestimated. The VC and LG potentials give atomic densities and viscosities in good agreement with experiment for Ni-rich compositions, while FD potentials consistently underestimate both properties at all concentrations. The results of this study demonstrate that VC and LG potentials provide a realistic description of the thermodynamic and atomic transport properties for Ni{sub x}Al{sub 1{minus}x} liquid alloys with x{ge}0.75, and point to the limitations of EAM potentials for alloys richer in Al. {copyright} {ital 1999} {ital The American Physical Society}« less
  • Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, and nuclear breeder reactors. Despite its broad usability, an atomic scale understanding of the superior performance of ZrN, and its response to external stimuli, for example, temperature, applied strain, and so on, is not well understood. This is mainly due to the lack of interatomic potential models that accurately describe the interactions between Zr and N atoms. To address this challenge, we develop a modified embedded atom method (MEAM) interatomic potentialmore » for the Zr–N binary system by training against formation enthalpies, lattice parameters, elastic properties, and surface energies of ZrN (and, in some cases, also Zr3N4) obtained from density functional theory (DFT) calculations. The best set of MEAM parameters are determined by employing a multiobjective global optimization scheme driven by genetic algorithms. Our newly developed MEAM potential accurately reproduces structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of Zr–N compounds, in excellent agreement with DFT calculations and experiments. As a representative application, we employed molecular dynamics simulations based on this MEAM potential to investigate the atomic scale mechanisms underlying fracture of bulk and nanopillar ZrN under applied uniaxial strains, as well as the impact of strain rate on their mechanical behavior. These simulations indicate that bulk ZrN undergoes brittle fracture irrespective of the strain rate, while ZrN nanopillars show quasi-plasticity owing to amorphization at the crack front. The MEAM potential for Zr–N developed in this work is an invaluable tool to investigate atomic-scale mechanisms underlying the response of ZrN to external stimuli (e.g, temperature, pressure etc.), as well as other interesting phenomena such as precipitation.« less
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