Related papers: Complexions at the Iron-Magnetite Interface
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in…
Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different morphologies; a \textit{flat} interface in which the two…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…
The interface between FePt--L1$_0$ and MgO(001) alloys has been studied using density functional calculations. Because the stacking of the face-centered tetragonal L1$_0$ phase is formed by alternating Fe and Pt planes, both the Fe- and…
Faceted interfaces are a key feature in self-resembling morphologies of many microstructures generated from solid state phase transformations. Interpretations, predictions and simulations of the faceted morphologies remain a challenge,…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Interfacial reaction between iron and MgO has been studied in situ during deposition of iron on MgO surface, using soft x-ray absorption spectroscopy. High sensitivity of the technique which is capable of detecting even a sub monolayer of a…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and…
Theory and simulations of simultaneous chemical demixing and phase ordering are performed for a mixed order parameter system with an isotropic-isotropic (I-I) phase separation that is metastable with respect to an isotropic-nematic (I-N)…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
In the present work, interfacial magnetism at metal organic interface is probed using an isotope sensitive interface resolved nuclear resonance scattering technique which is made depth selective under x-rays standing wave conditions. Using…
The near-rapid solidification conditions during additive manufacturing can lead to selection of non-equilibrium phases. Sharp interface models via interface response functions have been used earlier to explain the microstructure selection…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…