Related papers: Charge Distributions in Metallic Alloys: a Charge …
Charge Distributions in Metallic Alloys: a Charge Excess Functional theory approach
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
Differences in core level binding energies between atoms belonging to the same chemical species can be related to differences in their intra- and extra-atomic charge distributions, and differences in how their core holes are screened. With…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The momentum distribution function (MDF) bands of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz wavefunction method. It is found that the MDF for $d$…
The larger battery capacities and the longer waiting and charging time of electric vehicles (EVs) results in low utilization of charging stations (CSs). This paper, proposes fuzzy logic weight based coordination (FLWC) scheme to enhance the…
Porous electrodes{made of hierarchically nanostructured materials{are omnipresent in various electrochemical energy technologies from batteries and supercapacitors to sensors and electrocatalysis. Modeling the system-level macroscopic…
This paper offers a strategic approach to Electric Vehicles (EVs) charging network planning, emphasizing the integration of demand and supply dynamics via continuous-time fluid queue models and discrete flow refueling location modeling, all…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
Mid-term electricity load forecasting (LF) plays a critical role in power system planning and operation. To address the issue of error accumulation and transfer during the operation of existing LF models, a novel model called error…
Charge-transfer effect under odd-parity crystalline electric field (CEF) is analyzed theoretically. In quantum-critical metal $\beta$-YbAlB$_4$, seven-fold configuration of B atoms surrounding Yb atom breaks local inversion symmetry at the…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…