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In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…

A phase-field approach is proposed for interface failure between two possibly dissimilar materials. The discrete adhesive interface is regularised over a finite width. Due to the use of a regularised crack model for the bulk material, an…

Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…

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…

Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…

Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…

To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…

Engineering wear models are generally empirical and lack connections to the physical processes of debris generation at the nanoscale to microscale. Here, we thus analyze wear particle formation for sliding interfaces in dry contact with…

Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…

We explore the physics of thermal impedance matching at the interface between two dissimilar materials by controlling the properties of a single atomic mass or bond. The maximum thermal current is transmitted between the materials when we…

The coherence time, and thus sensitivity, of trapped atom interferometers that use non-degenerate gasses are limited by the collisions between the atoms. An analytic model that describes the effects of collisions between atoms in an…

We explore a general mechanism that allows (1+1)d CFTs to have interesting interface conformal manifolds even in the absence of any continuous internal symmetry or supersymmetry. This is made possible by the breaking of an enhanced…

This paper presents the development and analysis of an asymptotically compatible (AC) unfitted finite element method for one-dimensional nonlocal elliptic interface problems. The proposed method achieves optimal error estimates through…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

The problem of quasistatic and rate-independent evolution of elastic-plastic-brittle delamination at small strains is considered. Delamination processes for linear elastic bodies glued by an adhesive to each other or to a rigid outer…

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…

An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

A Metal-Disordered Mott insulator-Metal heterostructure is studied at half-fiiling using unrestricted Hartree Fock method. The corresponding clean system has been shown to be an insulator for any finite on site correlation. Interestingly we…

We perform a systematic comparison of various numerical schemes for the approximation of interface problems. We consider unfitted approaches in view of their application to possibly moving configurations. Particular attention is paid to the…