Related papers: Adhesion and material transfer between contacting …
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
Intermolecular forces are known to precipitate adhesion events between solid bodies. Inspired by a macro-scale experiment showing the hysteretic adhesion of a piece of flexible tape over a plastic substrate, we develop here a model of…
We report, through experimental observations and computer simulations, that atomic lattice interlocking can determine whether an object rolls or slides on a surface. We have quantitatively manipulated carbon nanotubes (CNTs) on a variety of…
The neutralization process of an ion particle on a surface is key issue of the plasma-wall interaction (PWI). We investigated helium (He) ion injection onto a tungsten surface using time-dependent density functional theory (TDDFT)…
We use direct numerical simulation (DNS) to investigate mass transfer between liquid steel and slag during a metallurgical secondary refinement process through two reduced-scale water experiments, which reproduce the dynamics seen in an…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
To understand the interfacial bond formation between polycarbonate (PC) and magnetron-sputtered metal nitride thin films, PC | X interfaces (X = AlN, TiN, TiAlN) are comparatively investigated by ab initio simulations as well as X-ray…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
Surface topography strongly modifies adhesion of hard-material contacts, yet roughness of real surfaces typically exists over many length scales. This investigation aims to determine which scales of topography have the strongest effect on…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
Despite constituting a smaller fraction of the qubits electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high-loss tangents, which brings forward the need to reveal properties of these extended…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…