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Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
We present a theoretical study on the magnetic signals of structural surface defects like cracks or indents combined with rough surfaces or subsurface inclusions of soft ferromagnetic metals like body-centered cubic Fe or amorphous CoFeB.…
Scanning Probe Microscopy is used to study and quantify the nanoscale electric phenomena in the two classes of oxide systems, namely transport at electroactive grain boundaries and surface behavior of ferroelectric materials. Scanning…
Friction force acting on silver and nickel nanoparticles sheared on a graphene sheet in different lateral directions is investigated using classical molecular dynamics simulations. The results reveal the existence of frictional anisotropy…
Tribological phenomena are governed by combined effects of material properties, topology and surface-chemistry. We study the interplay of multiscale surface structures with molecular-scale interactions towards interpreting static frictional…
Efficient oil adsorption and recovery is a generous universal importance for future energy demand and environmental protection. Adsorbents based on 2D flatland with engineered surfaces can overcome the limitations of conventional methods…
Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphorous Nanoribbons (aPNR and zPNR) as well as \alpha-phase…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
The origin of ice slipperiness has been a matter of great controversy for more than a century, but an atomistic understanding of ice friction is still lacking. Here, we perform computer simulations of an atomically smooth substrate sliding…
In this study we investigate magnetic properties, surface morphology and crystal structure in iron nanoclusters electrodeposited on lightly-doped (100) n-type silicon substrates. Our goal is to investigate the spin injection and detection…
At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that…
We address the atomistic nature of the longitudinal static friction against sliding of graphene nanoribbons (GNRs) deposited on gold, a system whose structural and mechanical properties have been recently the subject of intense experimental…
As a model system of the adsorption process of anti-corrosion additives on a metal surface, molecular dynamics simulations of benzotriazole (BTA) molecules with copper slabs were completed. As a force field, ReaxFF was used to simulate both…
Microcompression testing is used to probe the uniaxial stress-strain response of a nanocrystalline alloy, with an emphasis on exploring how grain size and grain boundary relaxation state impact the complete flow curve and failure behavior.…
We investigate the effects of roughness and fractality on the normal contact stiffness of rough surfaces. Samples of isotropically roughened aluminium surfaces are considered. The roughness and fractal dimension were altered through…
A single graphene layer placed between two parallel Ni(111) surfaces screens the strong attractive force and results in a significant reduction of adhesion and sliding friction. When two graphene layers are inserted, each graphene is…
Nanocrystalline metals are promising radiation tolerant materials due to their large interfacial volume fraction, but irradiation-induced grain growth can eventually degrade any improvement in radiation tolerance. Therefore, methods to…