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Abundances and partitioning of ices and gases produced by gas-grain chemistry are governed by adsorption and desorption on grains. Understanding astrophysical observations rely on laboratory measurements of adsorption and desorption rates…
Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals…
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and…
It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…
We present classical molecular dynamics calculations of the behavior of copper and gold nanoparticles on a graphene sheet, sheared with a constant applied force $F_{\rm a}$. The force $F_{\rm s}$ acting on the particle from the substrate…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
The structure and chemistry of grain boundaries (GBs) are crucial in determining polycrystalline materials' properties. Faceting and solute segregation to minimize the GB energy is a commonly observed phenomenon. In this paper, a deposition…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
The molecular mechanism of slip at the interface between polymer melts and weakly attractive smooth surfaces is investigated using molecular dynamics simulations. In agreement with our previous studies on slip flow of shear-thinning fluids,…
Hydrocarbon tribopolymer, a type of polymer formed due to friction between surfaces, is a major impediment to the development of micro- and nanoelectromechanical systems (MEMS/NEMS) devices for industrial application. Tribopolymer buildup…
Nanocrystalline metals typically have high fatigue strengths, but low resistance to crack propagation. Amorphous intergranular films are disordered grain boundary complexions that have been shown to delay crack nucleation and slow crack…
Magnetic anisotropy is a key parameter to describe the exchange bias effect in heterostructures. In this paper, we describe explicit density functional calculations of the magnetic structure of an interface between the industrially…
The lubrication theory is mostly concerned with the behavior of a lubricant flowing through a narrow gap. Motivated by the experimental findings from the tribology literature, we take the lubricant to be micropolar fluid and study its…
We study the lubricated contact of sliding soft surfaces that are locally patterned but globally cylindrical, held together under an external normal force. The local patterns represent either naturally occurring surface roughness or…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
Grain boundaries with [111] tilt axes are common in polycrystalline face centered cubic metals. For copper (111) films, emergent grain boundaries close to surface have tilt axes that are shifted away from [111] that are lower in energy than…
The wear-driven structural evolution of nanocrystalline Cu was simulated with molecular dynamics under constant normal loads, followed by a quantitative analysis. While the microstructure far away from the sliding contact remains unchanged,…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…