相关论文: Complexions at the Iron-Magnetite Interface
Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
In order to determine the key parameters that control the resistive switching mechanism in metal-complex oxides interfaces, we have studied the electrical properties of metal / YBa2Cu3O7-d (YBCO) interfaces using metals with different…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
Topographical and diffuse interface reconfigurations occur with a change in the solidification rate. In this article we pursue the hypothesis that the interface configuration during solidification is determined by the rate of entropy…
We use \textit{ab initio} calculations to estimate formation energies of cation (transition metal) antisite defects at oxide interfaces and to understand the basic physical effects that drive or suppress the formation of these defects.…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
Solid-liquid phase transitions are fundamental physical processes, but atomically-resolved microscopy has yet to capture both the solid and liquid dynamics for such a transition. We have developed a new technique for controlling the melting…
Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
The interface stresses at of the solid-melt interface are, in general, anisotropic. The anisotropy in the interfacial stress can be evaluated using molecular dynamics (MD) and phase field crystal (PFC) models. In this paper, we report our…
Precisely determining the oxidation states of metal cations within variable-valence transition metal oxides remains a significant challenge, yet it is crucial for understanding and predicting the properties of these technologically…
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties,…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Oxide heterostructures are of great interest both for fundamental and applicative reasons. In particular the two-dimensional electron gas at the LaAlO$_3$/SrTiO$_3$ or LaTiO$_3$/SrTiO$_3$ interfaces displays many different physical…