Boundary conditions in atomistic simulations for extended defects in solids
Christopher Weinberger 1, Lucas Hale 2 and Ian Bakst 1
1 Department of Mechanical Engineering and Mechanics, Drexel University
2 Materials Science and Engineering Division, NIST
Introduction
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
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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.
Hi all,
I would like to add some custom fieldOutputs to an odb and I wish to save the results using a different name for the odb, in order not to mess up the original odb. For how much I tried I cannot find a solution, it seems that I can only save an odb with using its original name/path . Does anybody know how to do that?
Thanks
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I always use "Microsoft Visual Studio 11.0" and "Intel\Composer XE 2011 SP1" to apply all the user subroutines.
Recently, the university administrator updated the Visual Studio to 2105 (14.0) on my lab computer.
When I tried to run an OLD simulation which WORKED perfectly before, it returned me the error message below:
Begin Linking Abaqus/Standard User Subroutines
Creating library standardU.lib and object standardU.exp
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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.
