相关论文: Atomistic-Continuum Coupling by Homogenization

A multiscale asymptotic homogenization method for periodic microstructured materials in presence of thermoelasticity with periodic spatially dependent one relaxation time is introduced. The asymptotic expansions of the micro-displacement…

Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…

A parametrized double-well potential is proposed to address the issue of the impact of shape deformability of some bistable physical systems, on their quantum dynamics and classical statistical mechanics. The parametrized double-well…

Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…

We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…

As a nuclear spin model of scalable quantum register, the one-dimensional chain of the magnetic atoms with nuclear spins 1/2 substituting the basic atoms in the plate of nuclear spin free easy-axis 3D antiferromagnet is considered. It is…

Equilibrium phase transitions usually emerge from the microscopic behavior of many-body systems and are associated to interesting phenomena such as the generation of long-range order and spontaneous symmetry breaking. They can be defined…

Consistent dynamics which couples classical and quantum degrees of freedom exists, provided it is stochastic. This dynamics is linear in the hybrid state, completely positive and trace preserving. One application of this is to study the…

Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…

The notion of quantum symmetry has recently been extended to include reduced-dimensional transformations and algebraic structures beyond groups. Such generalized symmetries lead to exotic phases of matter and excitations that defy Landau's…

Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…

We prove long-time existence of solutions for the equations of atomistic elastodynamics on a bounded domain with time-dependent boundary values as well as their convergence to a solution of continuum nonlinear elastodynamics as the…

The paper presents a new type of weakly nonlinear two-scale model of controllable periodic porous piezoelectric structures saturated by Newtonian fluids. The flow is propelled by peristaltic deformation of microchannels which is induced due…

Modeling microstructural evolution at large strains requires mechanical formulations that remain thermodynamically consistent while capturing significant lattice rotations and transformation-induced stresses. However, most existing…

Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…

Computational multiscale methods for analyzing and deriving constitutive responses have been used as a tool in engineering problems because of their ability to combine information at different length scales. However, their application in a…

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…

We investigate the characteristics of two dimensional melting in simple atomic systems via isobaric-isothermal ($NPT$) and isochoric-isothermal ($NVT$) molecular dynamics simulations with special focus on the effect of the range of the…