Problems involving coupled multiple space and time scales offer a real challenge for conventional frame-works of either particle or continuum mechanics. In this paper, four cases studies （shear band formation in bulk metallic glasses, spallation resulting from stress wave, interaction between a probe tip and sample, the simulation of nanoindentation with molecular statistical thermodynamics） are provided to illustrate the three levels of trans-scale problems （problems due to various physical mechanisms at macro-level, problems due to micro-structural evolution at macro/micro-level, problems due to the coupling of atoms/ molecules and a finite size body at micro/nano-level） and their formulations. Accordingly, non-equilibrium statistical mechanics, coupled trans-scale equations and simultaneous solutions, and trans-scale algorithms based on atomic/molecular interaction are suggested as the three possible modes of trans-scale mechanics.
Hybrid molecule/cluster statistical thermodynamics （HMCST） method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is developed for this method. Explicit refinement criterion based on the gradient of slip shear deformation and a switching criterion based on generalized Einstein approximation is proposed respectively. Results show that this self-adaptive method can accurately find clusters to be refined or transferred to molecules, and efficiently refine or trans- fer the clusters. Furthermore, compared with fully atomistic simulation, the high computational efficiency of the self-adaptive method appears very attractive.
Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample： elastic modulus either decreases or increases with decreasing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the microstructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, and the elastic moduli decrease with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coordination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair potential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface respectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk are located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one-dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by
The formation and mechanical properties of amorphous copper are studied using molecular dynamics simulation. The simulations of tension and shearing show that more pronounced plasticity is found under shearing, compared to tension. Apparent strain hardening and strain rate effect are observed. Interestingly, the variations of number density of atoms during deformation indicate free volume creation, especially under higher strain rate. In particular, it is found that shear induced dilatation does appear in the amorphous metal.
