Related papers: Efficient absolute interface energy calculations f…

Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…

The growing need for creating surfaces with specific wetting properties, such as superhyrdophobic behavior, asks for novel methods for their efficient design. In this work, a fast computational method for the evaluation of patterned…

Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…

Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the…

This paper introduces for the first time the concepts of non-coherent interfaces and microstructure-driven interface forces in the framework of micromorphic elasticity. It is shown that such concepts are of paramount importance when…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties.…

The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…

Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…

We consider numerical simulation of the isotropic elastic wave equations arising from seismic applications with non-trivial land topography. The more flexible finite element method is applied to the shallow region of the simulation domain…

Transition path sampling (TPS) is a powerful technique for investigating rare transitions, especially when the mechanism is unknown and one does not have access to the reaction coordinate. Straightforward application of TPS does not…

Recent years have seen considerable research success in the field of dynamic homogenization which seeks to define frequency dependent effective properties for heterogeneous composites for the purpose of studying wave propagation. There is…

We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…