相关论文: Metastable defect phase diagrams as a tool to desc…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
Amorphous solids lack long-range order. Therefore identifying structural defects -- akin to dislocations in crystalline solids -- that carry plastic flow in these systems remains a daunting challenge. By comparing many different structural…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of…
We explore the phase structure for defect theories in full generality using the gauge/gravity correspondence. On the gravity side, the systems are constructed by introducing M (probe) D(p+4-2k)-branes in a background generated by N…
Naturally occurring materials are often disordered, with their bulk properties being challenging to predict from the structure, due to the lack of underlying crystalline axes. In this paper, we develop a digital pipeline from…
We describe quantum phase transitions in superconducting complex oxides which could be tuned by electrostatic charge transfer. Using a simple model for the superconductivity of a thin film or surface of a bulk copper oxide, we show that…
We consider a phenomenological continuum theory for an extensile, overdamped active nematic liquid crystal, applicable in the dense regime. Constructed from general principles, the theory is universal, with parameters independent of any…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
Langer theory of metastability provides a description of the lifetime and properties of the metastable phase of the Ising model field-driven transition, describing the magnetic field-driven transition in ferromagnets and the chemical…
Colloidal photonic crystals display peculiar optical properties which make them particularly suitable for application in different fields. However, the low packing fraction of the targeted structures usually poses a real challenge in the…
Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
A breakthrough in alloy design often requires comprehensive understanding in complex multi-component/multi-phase systems to generate novel material hypotheses. We introduce a modern data analytics workflow that leverages high-quality…
Defects in the atomic lattice of solids are sometimes desired. For example, atomic vacancies, single ones or more elaborated defective structures, can generate localized magnetic moments in a non magnetic crystalline lattice. Increasing…