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This article explores the structural properties of molecular beam epitaxy grown {CdO/MgO} superlattices on sapphire substrates of different crystallographic orientations (a-, c-, r-, and m-plane). The investigations involve a comprehensive…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…
The effect of impurities on epitaxial growth in the submonolayer regime is studied using kinetic Monte Carlo simulations of a two-species solid-on-solid growth model. Both species are mobile, and attractive interactions among adatoms and…
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…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. {\alpha}/{\beta} titanium alloys are ductile in nature and are widely…
The mechanisms controlling the growth rate and composition of epitaxial CdTe and CdZnTe films were studied. The films were grown by isothermal closed space configuration technique. A GaAs 100 substrate was exposed sequentially to the…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
Voids are one of the many material defects present at the microscopic length scale. They are primarily responsible for the formation of cracks and hence contribute to ductile fracture. Circular voids tend to deform into elliptical voids…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
Photovoltaic cells are electronic devices that convert light energy to electricity, forming the backbone of solar energy harvesting systems. An essential step in the manufacturing process for photovoltaic cells is visual quality inspection…
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…
Computational fluid dynamics (CFD) is a powerful tool for modeling turbulent flow and is commonly used for urban microclimate simulations. However, traditional CFD methods are computationally intensive, requiring substantial hardware…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
CFD-DEM is used to simulate solid-fluid systems. DEM models the motion of discrete particles while CFD models the fluid phase. Coupling both necessitates the calculation of the void fraction and the solid-fluid forces resulting in a…
A fundamental issue about installation of photovoltaic solar power stations is the optimization of the energy generation and the fault detection, for which different techniques and methodologies have already been developed considering…