Related papers: Amorphous intergranular films act as ultra-efficie…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
We investigate theoretically the morphology of a thin nematic film adsorbed at flat substrate patterned by stripes with alternating aligning properties, normal and tangential respectively. We construct a simple "exactly-solvable" effective…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
Newest developments in nuclear fission and fusion technology as well as planned long-distance space missions demand novel materials to withstand harsh, irradiative environments. Radiation-induced hardening and embrittlement are a concern…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
We study the dynamic process occurring when a granular assembly is displaced by a solid impactor. The momentum transfer from the impactor to the target is shown to occur through sporadic, normal collisions of high force carrying grains at…
Low-dimensional boundaries between phases and domains in organic thin films are important in charge transport and recombination. Here, fluctuations of interfacial boundaries in an organic thin film, acridine-9-carboxylic acid (ACA) on…
Axial segregation of a binary mixture of grains in a rotating drum is studied using Molecular Dynamics (MD) simulations. A force scheme leading to a constant restitution coefficient is used and shows that axial segregation is possible…
Granular dampers are systems used to attenuate undesired vibrations produced by mechanical devices. They consist of cavities filled by granular particles. In this work, we consider a granular damper filled with a binary mixture of…
Design of nuclear materials with high radiation-tolerance has great significance1, especially for the next generation of nuclear energy systems2,3. Response of nano- and poly-crystals to irradiation depends on the radiation temperature,…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
In spite of accounting for only a small fraction of the mass of the Interstellar Medium (ISM), dust plays a primary role in many physical and chemical processes in the Universe. It is the main driver of extinction of radiation in the…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
Discrete particle simulations are used to model segregation in granular mixtures of three different particle species in a horizontal rotating drum. Axial band formation is observed, with medium-size particles tending to be located between…
Amorphous materials lack long-range order but short-range order can still persist through the recurrence of similar local packing motifs. While the short-range order in bulk amorphous phases has been well studied and identified as an…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…