This article tackles the problem of identification of elastic continuum model by atomistic
simulations for graphene polymer nanocomposite. The Atomistic Local IdentificAtion of …

We derive the atomistic representations of the elastic tensors appearing in the linearized
theory of first strain-gradient elasticity for an arbitrary multi-lattice. In addition to the classical …

The non-uniqueness of the atomistic stress tensor is a well-known issue when defining
continuum fields for atomistic systems. In this paper, we study the non-uniqueness of the …

In this study, we developed a computational scheme based on the atomic-level J-based
mutual integral (or two-state conservation integral) to analyze the mixed-mode fracture along …

Continuum modeling of finite temperature mechanical behavior of atomic systems requires
refined description of atomic motions. In this paper, we identify additional kinematical …

In intergranular fractures, cracks tend to propagate along grain boundaries (GBs) even
under mixed-mode loadings. To quantitatively characterize the mixed-mode intergranular …

In this paper, we present the procedure of generalization and implementation of the Cauchy-
Born approximation to the calculation of stress at finite temperature for alloy system in which …

Atomic-scale mixed-mode intergranular fracture, featured by non-local non-linear discrete
atomic debonding processes near a crack tip along a grain boundary (GB), is modeled with …

Spatially-varying stress fields can be obtained from atomistic simulations as weighted
averages over a phase function that depends on the positions and momenta of the atoms …

The classical procedure devised by Irving and Kirkwood in 1950 and completed slightly later
by Noll produces counterparts of the basic balance laws of standard continuum mechanics …