Related papers: Adhesion and material transfer between contacting …
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
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…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
Molecular dynamics (MD) simulations were employed with empirical potentials to study the effects of multilayer interfaces and interface spacing in Al-Ti nanolayers. Several model interfaces derived from stacking of close-packed layers or…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
We present a newly developed approach for the calculation of interfacial stiffness and contact area evolution between two rough bodies exhibiting self affine surface structures. Using spline assisted discretization to define localised…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
Cutting soft materials is a complex process governed by the interplay of bulk large deformation, interfacial soft fracture, and contact forces with the cutting tool. Existing experimental characterizations and numerical models often fail to…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…
Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
Defects are inevitable during the manufacturing processes of materials. Presence of these defects and their dynamics significantly influence the responses of materials. A thorough understanding of dislocation dynamics of different types of…
Contact electrification and triboelectrification are well-known in the case of dissimilar materials, however the case of charge exchange during friction between nominally identical insulating materials is less documented. We experimentally…