Related papers: Atomistic-to-Continuum Multiscale Modeling with Lo…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
A new class of matching condition between the atomistic and continuum regions is presented for the multi-scale modeling of crystals. They ensure the accurate passage of large scale information between the atomistic and continuum regions and…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
We consider an atomistic model defined through an interaction field satisfying a variational principle, and can therefore be considered a toy model of (orbital free) density functional theory. We investigate atomistic-to-continuum coupling…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…
We present a quantum theory of ion-atom interaction that is applicable at energies comparable to or smaller than the atomic hyperfine splitting and takes proper account of the effects of identical nuclei. The theory reveals the subtlety and…
We formulate a model for a point defect embedded in a homogeneous multilattice crystal with an empirical interatomic potential interaction. Under a natural, phonon stability assumption we quantify the decay of the long-range elastic fields…
We consider continuous time-crystalline phases in dissipative many-body systems of atoms in cavities, focusing on the role of short-range interatomic interactions. First, we show that the latter can alter the nature of the time crystal by…
We formulate a new atomistic/continuum (a/c) coupling scheme that employs the boundary element method (BEM) to obtain an improved far-field boundary condition. We establish sharp error bounds in a 2D model problem for a point defect…