Related papers: Light element diffusion in Mg using first principl…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
The disturbance of the transmission of light through a diffusive medium due to an object hidden in it can be expressed in terms of an effective charge and dipole moment. In the mesoscopic regime, beyond the diffusion approximation, we…
External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often…
Understanding how light interstitials migrate in chemically complex alloys is essential for predicting defect dynamics and long-term stability. Here, we introduce a spectral sampling framework to quantify boron diffusion activation energies…
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…
We develop a curvilinear invariant set of the diffusion tensor which may be applied to Diffusion Tensor Imaging measurements on tissues and porous media. This new set is an alternative to the more common invariants such as fractional…
We perform first-principles calculations to explore electronic, thermodynamic, and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation…
We examine a dielectric medium supporting a magnetic current in connection with optical properties and energy propagation. The dispersion relations, propagating modes, and some optical effects are examined for isotropic and anisotropic…
The interdiffusion of six major elements (Si, Ti, Fe, Mg, Ca, K) between natural shoshonite and a high-K calc-alkaline rhyolite (Vulcano island, Aeolian archipelago, Italy) has been experimentally measured by the diffusion couple technique…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
In this work we include the elastic scattering of longitudinal electromagnetic waves in transport theory using a medium filled with point-like, electric dipoles. The interference between longitudinal and transverse waves creates two new…
The interaction of a femtosecond optical pulse with a Fe$_{1}$/(MgO)$_{3}$(001) metal/oxide heterostructure is investigated using time-dependent density functional theory (TDDFT) calculations in the real-time domain. We systematically study…
We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
For the first time, this study shows that distortion in a crystal structure due to magnetic effect is possible in a lattice with extreme chemical disorder. The multicomponent equimolar transition metal oxide (ME TMO), (Co,Cu,Mg,Ni,Zn)O,…
This study elucidates the intriguing phenomenon of inverse thermal anisotropy in cadmium magnesium oxide (CdMgO) thin films, characterized by cross-plane thermal conductivity being greater than in-plane thermal conductivity, essential for…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…