A parallel algorithm for the concurrent atomistic-continuum methodology
•A simulation tool for mesoscale transport processes is demonstrated on LAMMPS.•A multiscale parallel algorithm is devised for a non-local material description.•The CAC algorithm seamlessly couples atomic and continuum descriptions.•CAC extends the predictive power of interatomic potentials to the m...
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| Published in | Journal of computational physics Vol. 463; p. 111140 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Cambridge
Elsevier Inc
15.08.2022
Elsevier Science Ltd |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9991 1090-2716 |
| DOI | 10.1016/j.jcp.2022.111140 |
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| Abstract | •A simulation tool for mesoscale transport processes is demonstrated on LAMMPS.•A multiscale parallel algorithm is devised for a non-local material description.•The CAC algorithm seamlessly couples atomic and continuum descriptions.•CAC extends the predictive power of interatomic potentials to the mesoscale.•CAC simulates the interaction between phonons, defects, and interfaces.
In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC) formulation that can be integrated into existing molecular dynamics codes. The CAC methodology is briefly introduced and its parallel implementation in LAMMPS is detailed and then demonstrated through benchmarks that compare CAC simulation results with corresponding all-MD (molecular dynamics) results. The parallel efficiency of the algorithm is demonstrated when simulating systems represented by both atoms and finite elements. The verification benchmarks include dynamic crack propagation and branching in a Si single crystal, wave propagation and scattering in a Si phononic crystal, and phonon transport through the phase interface in a PbTe/PbSe heteroepitaxial system. In each of these benchmarks the CAC algorithm is shown to be in good agreement with MD-only models. This parallel CAC algorithm thus offers one of the first scalable multiscale material simulation methodologies that relies solely on atomic-interaction models. |
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| AbstractList | •A simulation tool for mesoscale transport processes is demonstrated on LAMMPS.•A multiscale parallel algorithm is devised for a non-local material description.•The CAC algorithm seamlessly couples atomic and continuum descriptions.•CAC extends the predictive power of interatomic potentials to the mesoscale.•CAC simulates the interaction between phonons, defects, and interfaces.
In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC) formulation that can be integrated into existing molecular dynamics codes. The CAC methodology is briefly introduced and its parallel implementation in LAMMPS is detailed and then demonstrated through benchmarks that compare CAC simulation results with corresponding all-MD (molecular dynamics) results. The parallel efficiency of the algorithm is demonstrated when simulating systems represented by both atoms and finite elements. The verification benchmarks include dynamic crack propagation and branching in a Si single crystal, wave propagation and scattering in a Si phononic crystal, and phonon transport through the phase interface in a PbTe/PbSe heteroepitaxial system. In each of these benchmarks the CAC algorithm is shown to be in good agreement with MD-only models. This parallel CAC algorithm thus offers one of the first scalable multiscale material simulation methodologies that relies solely on atomic-interaction models. In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC) formulation that can be integrated into existing molecular dynamics codes. The CAC methodology is briefly introduced and its parallel implementation in LAMMPS is detailed and then demonstrated through benchmarks that compare CAC simulation results with corresponding all-MD (molecular dynamics) results. The parallel efficiency of the algorithm is demonstrated when simulating systems represented by both atoms and finite elements. The verification benchmarks include dynamic crack propagation and branching in a Si single crystal, wave propagation and scattering in a Si phononic crystal, and phonon transport through the phase interface in a PbTe/PbSe heteroepitaxial system. In each of these benchmarks the CAC algorithm is shown to be in good agreement with MD-only models. This parallel CAC algorithm thus offers one of the first scalable multiscale material simulation methodologies that relies solely on atomic-interaction models. |
| ArticleNumber | 111140 |
| Author | Diaz, Adrian Li, Yang Gu, Boyang Plimpton, Steven J. Chen, Youping McDowell, David L. |
| Author_xml | – sequence: 1 givenname: Adrian surname: Diaz fullname: Diaz, Adrian email: adiaz@lanl.gov organization: University of Florida, Department of Mechanical and Aerospace Engineering, Gainesville, FL 32611, USA – sequence: 2 givenname: Boyang orcidid: 0000-0002-5170-0205 surname: Gu fullname: Gu, Boyang organization: University of Florida, Department of Mechanical and Aerospace Engineering, Gainesville, FL 32611, USA – sequence: 3 givenname: Yang surname: Li fullname: Li, Yang organization: University of Florida, Department of Mechanical and Aerospace Engineering, Gainesville, FL 32611, USA – sequence: 4 givenname: Steven J. surname: Plimpton fullname: Plimpton, Steven J. organization: Sandia National Laboratories, Albuquerque, NM 87185, USA – sequence: 5 givenname: David L. surname: McDowell fullname: McDowell, David L. organization: Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA – sequence: 6 givenname: Youping orcidid: 0000-0002-9626-9009 surname: Chen fullname: Chen, Youping organization: University of Florida, Department of Mechanical and Aerospace Engineering, Gainesville, FL 32611, USA |
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| Snippet | •A simulation tool for mesoscale transport processes is demonstrated on LAMMPS.•A multiscale parallel algorithm is devised for a non-local material... In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC) formulation that can be integrated into existing molecular dynamics... |
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| SourceType | Aggregation Database Enrichment Source Index Database Publisher |
| StartPage | 111140 |
| SubjectTerms | Algorithms Benchmarks Computational physics Computer simulation Concurrent atomistic-continuum method Crack propagation Interaction models LAMMPS Lead selenides Molecular dynamics Nonequilibrium processes Parallel algorithms Single crystals Wave propagation |
| Title | A parallel algorithm for the concurrent atomistic-continuum methodology |
| URI | https://dx.doi.org/10.1016/j.jcp.2022.111140 https://www.proquest.com/docview/2689214201 |
| Volume | 463 |
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