相关论文: Lattice Stability for Atomistic Chains Modeled by …
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
An atomistic model of near-crack-tip plasticity on a square lattice under anti-plane shear kinematics is formulated and studied. The model is based upon a new geometric and functional framework of a lattice manifold complex, which ensures…
Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
We study the statistics of thermodynamic quantities in two related systems with quenched disorder: A (1+1)-dimensional planar lattice of elastic lines in a random potential and the 2-dimensional random bond dimer model. The first system is…
In this work, molecular mechanics simulations were performed using a modified embedded-atom method (MEAM) potential to generate the stress-strain responses of a series of n-alkane molecules from ethane (C$_2$H$_6$) to undecane…
In this work we propose Support Vector Machine classification algorithms to classify onedimensional crystal lattice waves from locally sampled data. Different learning datasets of particle displacements, momenta and energy density values…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
We model the efficiency of loading atoms of various species into a one dimensional optical lattice from a cold ensemble taking into account the initial cloud temperature and size, the lattice laser properties affecting the trapping…
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…
We present an analytical model to investigate the mechanics of 2-dimensional lattices composed of elastic beams of non-uniform cross-section. Our approach is based on reducing a lattice to a single beam subject to the action of a set of…
We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained {\it atomic length} scale variations to {\it continuum} elasticity and describes…
We study the high-velocity regime mode-I fracture instability when small microbranches start to appear near the main crack, using large scale simulations. Some of the features of those microbranches have been reproduced qualitatively in…
Electronic nematicity is widely observed in quantum materials with varying degrees of electronic correlation, manifesting through charge, spin, orbital, or superconducting degrees of freedom. A phenomenological model capable of describing…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
Periodic Anderson model (PAM), where local electron orbitals interplay with itinerant electronic carriers, plays an essential role in our understanding on heavy fermion materials. Motivated by recent proposal of simulating Kondo lattice…
The paper investigates localized deformation patterns resulting from the onset of instabilities in lattice structures. The study is motivated by previous observations on discrete hexagonal lattices, where the onset of non-uniform,…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
We present an atomic scale theory of lattice distortions using strain related variables and their constraint equations. Our approach connects constrained atomic length scale variations to continuum elasticity and describes elasticity at all…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…