molecular dynamics
Suppression of Shear Banding and Transition to Necking and Homogeneous Flow in Nanoglass Nanopillars
In order to improve the properties of metallic glasses (MG) a new type of MG structure, composed of nanoscale grains, referred to as nanoglass (NG), has been recently proposed. Here, we use large-scale molecular dynamics (MD) simulations of tensile loading to investigate the deformation and failure mechanisms of Cu64Zr36 NG nanopillars with large, experimentally accessible, 50 nm diameter. Our results reveal NG ductility and failure by necking below the average glassy grain size of 20 nm, in contrast to brittle failure by shear band propagation in MG nanopillars.
Peptide–Graphene Interactions Enhance the Mechanical Properties of Silk Fibroin
http://pubs.acs.org/doi/abs/10.1021/acsami.5b05615 Studies reveal that biomolecules can form intriguing molecular structures with fascinating functionalities upon interaction with graphene. Then, interesting questions arise. How does silk fibroin interact with graphene? Does such interaction lead to an enhancement in its mechanical properties?
Review Article: Atomistic Aspects of Fracture
Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g. on the role of bond trapping, dynamic effects, crack-microstructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in metals and ceramics.
Is energy conservation satisfied in the current deformation application schemes in molecular dynamic simulations?
In our recent paper, we examined the energy conservation for the current schemes of applying active deformation in molecular dynamics (MD) simulations. Specifically, two methods are examined. One is scaling the dimension of the simulation box and the atom positions via an affine transformation, suitable for the periodic system. The other is moving the rigid walls that interact with the atoms in the system, suitable for the non-periodic system.
ICCM 2015: MS-049 Computational Modelling of Biological and Biochemical Systems
The 6th International Conference on Computational Methods (ICCM2015) is slated to held in Auckland, New Zealand, on the 14th of July, 2015. It is my greatest pleasure to invite interested participants to submit their abstracts for presentation at a mini-symposium which I am organizing, titled:
MS-049 Computational Modelling of Biological and Biochemical Systems
For further information, please visit the official websites:
Postdoctoral Position Opening at Stanford University
Prof. Wei Cai at the Mechanical Engineering Department of Stanford University is seeking a postdoctoral researcher to lead a project on the modeling of grain structure evolution in the surface layer under friction. The major task of this project is the development of a phase field model for grain/sub-grain structure evolution under friction. It is likely that molecular dynamics and dislocation dynamics simulations would be required as well to obtain a good physical understanding of the process.