A three-layer-mesh bridging domain for coupled atomistic–continuum simulations at finite temperature: Formulation and testing

Sadeghirad, Alireza; Liu, Feng

doi:10.1016/j.cma.2013.09.013

Cited by 7 publications

(19 citation statements)

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“…The latter was used in the development of the TBDM in [28] but our recent numerical simulations showed that the application of the strict compatibility enforcement improves the stability of the TBDM simulations. TBDM formulation is presented using the strict compatibility enforcement in this paper.…”

Section: Introductionmentioning

confidence: 99%

“…Our goal is to provide essential multiscale tools to investigate the mechanical behavior of full-size graphene grains, which has significant implications in the application of large-area polycrystalline graphene, such as for biological membranes and electronic devices. In this paper, we report on the new enhancements for the recently developed three-layer-mesh bridging domain method (TBDM) [28] to achieve an appropriate framework for concurrently coupled atomistic-continuum simulation of graphene. Application of the TBDM in simulation of polycrystalline graphene will be presented in due course.…”

Section: Introductionmentioning

confidence: 99%

“…In our previous work [28], we employed the Langevin thermostat to maintain temperature in the atomistic model but it does not sample the true canonical ensemble. In this paper, to achieve realistic constant-temperature condition (canonical ensemble), the Nosé-Hoover thermostat [57,58] is used in the full MD domain and also as local thermostats in the BD.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, Anciaux et al [50] analyzed the performance of the BDM at finite temperature, and revealed an artificial cooling effect on the coupled atoms. In [28], we developed the TBDM, which enhances the conventional bridging domain method (BDM) by (1) mitigating the temperature cooling effect on the atoms in the bridging domain, and (2) employing a mesh-independent physics-based discrimination between thermal and mechanical atomic motions. The former is achieved by constraining only the mechanical part of atomic motion to the FE displacements while unconstrained thermal vibrations are thermostatted using local thermostats in the BD.…”

Section: Introductionmentioning

confidence: 99%

“…In the development of the TBDM, we employed the meso mesh, which is independent of the FE mesh, to decompose the atomic motion into thermal and mechanical parts. The meso-mesh size is chosen in a way to resolve all the low-frequency waves whose kinetic energies have negligible effects on temperature using a priori numerical tests [28].…”

Section: Introductionmentioning

confidence: 99%

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Mechanical modeling of graphene using the three-layer-mesh bridging domain method

Sadeghirad

Liu

2015

Computer Methods in Applied Mechanics and Engineering

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Highlights• A framework for concurrent atomistic/continuum simulation of graphene is developed.• The TBDM is re-formulated based on the Nosé-Hoover thermostat.• The AIREBO potential is used, which is carefully weighted in the bridging zone.• The Q1STs solid-shell element is modified to include the energy scaling function.• A thermodynamically rigorous high-order continuum constitutive model is parameterized. AbstractRecently developed three-layer-mesh bridging domain method (TBDM) enhanced the conventional bridging domain method (BDM) by (1) mitigating the temperature cooling effect on the atoms in the bridging domain, and (2) employing a mesh-independent physics-based discrimination between thermal and mechanical atomic motions. In this paper, we present the new enhancements for the TBDM to achieve an appropriate framework for concurrently coupled atomistic-continuum simulation of graphene. To capture the mechanical behavior of graphene accurately, we employed the adaptive intermolecular reactive bond order (AIREBO) potential in the atomistic model, which is carefully weighted by the atomic energy scaling function in the bridging zone. In the continuum model, a thermodynamically rigorous high-order continuum description, considering the symmetries of graphene, is used which is parameterized using full molecular dynamics (MD) simulations. To accurately capture the bending behavior of graphene, a recently developed explicit finite-deformation solid-shell element is used to discretize the continuum domain, and its formulation is modified to include the continuum energy scaling function. To achieve realistic constant-temperature condition (canonical ensemble), the Nosé-Hoover thermostat is used in the full MD domain and also as local thermostats in the bridging domain. 5-value Gear predictor-corrector time integrator is implemented, which is well-suited to be used with the Nosé-Hoover thermostat. Accordingly, the TBDM formulation is modified to work with this time integrator. Some modifications are also made in the TBDM formulation to increase the robustness of the multiscale simulations. Finally, the effectiveness of the proposed A. Sadeghirad et al. / Comput. Methods Appl. Mech. Engrg. 294 (2015) 278-298 279 multiscale method for graphene is demonstrated by running in-plane shear, out-of-plane bending, and nanoindentation simulations and comparing the results with those obtained from full MD and full finite-element simulations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%