Combining dual domain material point method with molecular dynamics for thermodynamic nonequilibriums

Dhakal, Tilak R.; Zhang, Duan Z.

doi:10.1016/j.jcp.2018.08.007

Combining dual domain material point method with molecular dynamics for thermodynamic nonequilibriums

Journal Article · Mon Aug 06 00:00:00 EDT 2018 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2018.08.007· OSTI ID:1467272

Dhakal, Tilak R. ^[1]; ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The dual domain material point method (DDMP) combined with molecular dynamics (MD) is used to simulate a material undergoing a large deformation with a high strain rate. In the simulation, the continuum scale equation of motion is solved using DDMP, while the stresses required at the material points are obtained by performing MD simulations in small domains surrounding the material points following the entire history of the material deformation without reinitialization of the MD systems; therefore the history dependence, a common feature for thermodynamically nonequilibrium systems, can be tracked accurately. Two algorithms are introduced to avoid distortion of the MD domains and to ensure consistence in the energy density between the MD and macroscopic calculations. As an example, a hyper-velocity impact problem is simulated. The results of the combined DDMP-MD calculations are then compared to a pure MD simulation. The method of the combined simulation is applicable to macroscopic systems, although the size of the simulation domain is only a few hundred nanometers in this example because of the limitation of the pure MD simulation.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation (NA-20); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE/USDOD Joint Munitions Technology Development Program (JMP)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1467272

Alternate ID(s):: OSTI ID: 23078094

Report Number(s):: LA-UR-17-29537

Journal Information:: Journal of Computational Physics, Journal Name: Journal of Computational Physics Vol. 374; ISSN 0021-9991

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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