Molecular Dynamics Simulations Correlating Mechanical Property Changes of Alumina with Atomic Voids under Triaxial Tension Loading

Atomic dynamics of alumina melt: A molecular dynamics simulation study

The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations. The model has been shown to reproduce accurately the static structure factors S(Q) from neutron and x-ray diffraction and the dynamic structure factor S(Q,ω) from inelastic ...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Effect of Defects on Mechanical Properties of Graphene under Shear Loading Using Molecular Dynamic Simulation

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture  strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected gr...

Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina

amorphous and liquid alumina Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano, and José Pedro Rino Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering and Materials Science, Department of Physics and Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, California 90089-0242, USA Departamento de Física, Universidade F...

Molecular mechanics of silk nanostructures under varied mechanical loading.

Spider dragline silk is a self-assembling tunable protein composite fiber that rivals many engineering fibers in tensile strength, extensibility, and toughness, making it one of the most versatile biocompatible materials and most inviting for synthetic mimicry. While experimental studies have shown that the peptide sequence and molecular structure of silk have a direct influence on the stiffnes...