Related papers: Atomistic modeling of metal-nonmetal interphase bo…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We report on molecular dynamics simulations of the atomic structure and diffusion processes at Al(110)/Si(001) interphase boundary created by simulated vapor deposition of Al(Si) alloy onto Si(001) substrate. An array of parallel misfit…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Hole formation in a polycrystalline Ni film on an $\alpha$-Al$_2$O$_3$ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/$\alpha$-Al$_2$O$_3$ interface is surprisingly fast. Ab initio…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
Abstract. The present work considers a change in the momentum under the transfer of a solution through the interface. It is shown that pressure related to the partial volumes of components arises in a solution under diffusion. As a result,…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
A thermodynamic approach to rapid phase transformations within a diffuse interface in a binary system is developed. Assuming an extended set of independent thermodynamic variables formed by the union of the classic set of slow variables and…
This article presents a new phase-field formulation for non-equilibrium interface conditions in rapid phase transformations. With a particular way of defining concentration fields, the classical sharp and diffuse (thick) interface theories…
While reversibility is a fundamental concept in thermodynamics, most reactions are not readily reversible, especially in solid state physics. For example, thermal diffusion is a widely known concept, used among others to inject dopant atoms…
So far the problem of interface behavior upon phase transition has not yet acquired a satisfactory mathematical formulation due to a variety of the physical phenomena involved. Analytical solutions exist only for elementary problems…
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to solar cells, more knowledge of the…
The early stage of the reactive interdiffusion in the Cu-Al system was investigated at 350 {\textdegree}C and 300 {\textdegree}C thanks to in-situ transmission electron microscopy. A special care was given to find conditions where the…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
An analytical solution of the equations describing impurity diffusion due to the migration of nonequilibrium impurity interstitial atoms was obtained for the case of the Robin boundary condition on the surface of a semiconductor. The…