Related papers: A simple descriptor and predictor for the stable s…
Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…
Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…
A multi-scale approach to the inverse reconstruction of a pattern's microstructure is reported. Instead of a correlation function, a pair of entropic descriptors (EDs) is proposed for stochastic optimization method. The first of them…
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computational 2D Materials Database that hosts thousands of…
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Scanning tunneling microscopy (STM) is a powerful technique for imaging atomic structure and inferring information on local elemental composition, chemical bonding, and electronic excitations. However, traditional methods of visual…
With the rapid development of artificial intelligence, the combination of material database and machine learning has driven the progress of material informatics. Because aluminum alloy is widely used in many fields, so it is significant to…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically determined by considering local magnetoelectric responses of the…
Crystal structures of simple metals and binary alloy phases based on the close-packed hexagonal structure are analyzed within the model of Fermi sphere-Brillouin zone interactions to understand distortions and superlattices. Examination of…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…