Related papers: Chemical ordering beyond the superstructure in lon…
We develop a percolation model for face centered cubic binary alloys with chemical short-range order (SRO) to account for chemical ordering/clustering that occurs in nominally random solid solutions. We employ a lattice generation scheme…
Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective…
Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective…
The extended Hubbard model in the atomic limit (AL-EHM) on a square lattice with periodic boundary conditions is studied with use of the Monte Carlo (MC) method. Within the grand canonical ensemble the phase and order-order boundaries for…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…
Analysis of experimental data shows that the metal--insulator transition is possible in materials composed of atoms of only metallic elements. Such a transition may occur in spite of the high concentration of valence electrons. It requires…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
We suggest and implement an approach for the bottom-up description of systems undergoing large-scale structural changes and chemical transformations from dynamic atomically resolved imaging data, where only partial or uncertain data on…
The vastness of chemical space makes generalization a central challenge in the development of machine learning interatomic potentials (MLIPs). While MLIPs could enable large-scale atomistic simulations with near-quantum accuracy, their…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
Can a large system be fully characterized using its subsystems via inductive reasoning? Is it possible to completely reduce the behavior of a complex system to the behavior of its simplest "atoms"? In the following paper we answer these…
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO…
The short and intermediate-range order in GeO$_2$ glass are investigated by molecular dynamics using machine-learning interatomic potential trained on ab initio calculation data and compared with reverse Monte Carlo fitting of neutron…
At the forefront of nanochemistry, there exists a research endeavor centered around intermetallic nanocrystals, which are unique in terms of long-range atomic ordering, well-defined stoichiometry, and controlled crystal structure. In…
Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…
The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first order, and the order parameter of the 1:2…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…