相关论文: A simple environment-dependent overlap potential a…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
A theoretical and computational investigation is carried out of a dissipative model of rate-independent strain-gradient plasticity and its regularization. It is shown that the flow relation, when expressed in terms of the Cauchy stress, is…
We derive continuum limits of atomistic models in the realm of nonlinear elasticity theory rigorously as the interatomic distances tend to zero. In particular we obtain an integral functional acting on the deformation gradient in the…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…
Wrinkling is the phenomenon of out-of-plane deformation patterns in thin walled structures, as a result of a local compressive (internal) loads in combination with a large membrane stiffness and a small but non-zero bending stiffness.…
A new analysis of elastic properties of dense hard sphere (HS) fluids is presented, based on the expressions derived by Miller [J. Chem. Phys. {\bf 50}, 2733 (1969)]. Important consequences for HS fluids in terms of sound waves propagation,…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain, which is theoretically well understood. Here and in the companion paper, we extend this…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We demonstrate that an extended picture of kinetic constraints in glass-forming liquids is sufficient to explain dynamic anomalies observed in dense suspensions of strongly attracting colloidal particles. We augment a simple model of…
We present a sampling-based approach to reasoning about the caging-based manipulation of rigid and a simplified class of deformable 3D objects subject to energy constraints. Towards this end, we propose the notion of soft fixtures extending…
A rigorous unified perspective of cohesive zone models is presented, including and comparing potential-based and non potential-based formulations, and encompassing known examples studied in literature. The main novelty of the work consists…
We explore the behavior of spatially heterogeneous elastic moduli as well as the correlations between local moduli in model solids with short-range repulsive potentials. We show through numerical simulations that local elastic moduli…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Density (or state) dependent pair potentials arise naturally from coarse-graining procedures in many areas of condensed matter science. However, correctly using them to calculate physical properties of interest is subtle and cannot be…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Building on the recently derived inhomogeneous mode-coupling theory, we extend the generalised mode-coupling theory of supercooled liquids to inhomogeneous environments. This provides a first-principles-based, systematic and rigorous way of…
Thin elastic sheets appear in systems ranging from graphene to biological membranes, where phenomena such as wrinkling, folding, and thermal fluctuations originate from geometric nonlinearities. These effects are treated within weakly…
In this paper, we consider the well-posedness of the Cauchy problem for a physical model of the extrusion process, which is described by two systems of conservation laws with a free boundary. By suitable change of coordinates and fixed…
The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…