Related papers: A simple descriptor and predictor for the stable s…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
Iron based industrial steels typically contain a large number of alloying elements, even so-called low alloyed steels. Under irradiation, these alloying elements form clusters that have a detrimental impact of the mechanical properties of…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Ruthenium-based B2 intermetallics are promising for refractory superalloys but are limited by the trade-off between high thermodynamic stability and elastic precipitation strain. We present a physics-guided machine learning framework…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We develop a generic strategy and simple numerical models for multi-component metallic glasses for which the swap Monte Carlo algorithm can produce highly stable equilibrium configurations equivalent to experimental systems cooled more than…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
The surface atomic and electronic structure after deposition of 1/3 monolayer (ML) Te on Cu(111) was determined using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy and spectroscopy (STM/STS),…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been…