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Calculation of Elastic Modulus of Graphene in LAMMPS

Submitted by almuhib on

Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation:

 

 E = (C11*C22-C12*C21)/C22 and poisson ratio = C12/C22 from this paper:

 http://www.sciencedirect.com/science/article/pii/S0261306909003082

Calculation of Elastic Modulus of Graphene in LAMMPS

Submitted by almuhib on
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Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation:

 

E = (C11*C22-C12*C21)/C22 and poisson ratio = C12/C22 from this paper:

 http://www.sciencedirect.com/science/article/pii/S0261306909003082

Adsorption and Conformational Evolution of Alpha-Helical BSA Segments on Graphene: A Molecular Dynamics Study

Submitted by Jingjie Yeo on

http://dx.doi.org/10.1142/S1758825116500216 Molecular dynamics (MD) simulations are performed to investigate the adsorption mechanics and conformational dynamics of single and multiple bovine serum albumin (BSA) peptide segments on single-layer graphene through analysis of parameters such as the root-mean-square displacements, number of hydrogen bonds, helical content, inter- action energies, and motions of mass center of the peptides.

Negative Poisson's Ratio in Single-Layer Graphene Ribbons

Submitted by Harold S. Park on

The Poisson's ratio characterizes the resultant strain in the lateral direction for a material under longitudinal deformation.  Though negative Poisson's ratios (NPR) are theoretically possible within continuum elasticity, they are most frequently observed in engineered materials and structures, as they are not intrinsic to many materials.  In this work, we report NPR in single-layer graphene ribbons, which results from the compressive edge stress induced warping of the edges.

Failure Mechanics of a Wrinkling Thin Film Anode on a Substrate under Cyclic Charging and Discharging

Submitted by Zheng Jia on

Zheng Jia, Teng Li, Failure Mechanics of a Wrinkling Thin Film Anode on a Substrate under Cyclic Charging and Discharging, Extreme Mechanics Letters, accepted, 2016 (DOI:doi:10.1016/j.eml.2016.03.006)

 

Quantification of GNDs in DP steels (with three developed criteria)

Submitted by Ali Ramazani on

The current work aims to predict the work-hardening behavior of dual-phase (DP) steel, focusing on the effect of transformation-induced geometrically necessary dislocations (GNDs). Equiaxed and banded microstructures were produced through suitable heat treatment cycles in a laboratory. Electron backscatter diffraction measurements were performed to characterize GNDs. The flow behavior was modeled within the micro-scale finite element method, considering the effect of the microstructures using the representative volume element (RVE) approach.