Related papers: Quantifying chemical short-range order in metallic…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
We model two-dimensional crystals by a configuration space in which every admissible configuration is a hard disk configuration and a perturbed version of some triangular lattice with side length one. In this model we show that, under the…
Conventional crystalline alloys usually possess a low atomic size difference in order to stabilize its crystalline structure. However, in this article, we report a single phase chemically complex alloy which possesses a large atomic size…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied…
We here study electronic structure and magnetic properties of disordered CoPd and CoPt alloys using Augmented Space Recursion technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. Effect of short range…
The precise knowledge of the atomic order in monocrystalline alloys is fundamental to understand and predict their physical properties. With this perspective, we utilized laser-assisted atom probe tomography to investigate the…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Dynamic mechanical metamaterials (MMs) are artificial media composed of periodic micro-structures, designed to manipulate wave propagation. Modeling and designing these materials can be computationally demanding due to the broad design…
Many crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In…
High entropy alloys add a new dimension, atomic-scale randomness and the associated scale-dependent composition fluctuations, to the traditional metallurgical axes of time-temperature-composition-microstructure. Alloy performance is…
The structural motifs of a Zr$_{50}$Cu$_{45}$Al$_{5}$ metallic glass were learned from atomistic models using a new structure analysis method called motif extraction that employs point-pattern matching and machine learning clustering…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…
One of issues arising in materials science is a behavior of non-equilibrium point defects in the atomic lattice, which defines the rates of chemical reactions and relaxation processes as well as affects the physical properties of solids. It…
Drawing inspiration from nature, where some organisms can control the short range order of amorphous minerals, we successfully manipulated the short range order of amorphous alumina by surface and size effects. By utilizing the Atomic Layer…
Recent experiments in metallic solid solutions have revealed interesting correlations between static pair-displacements and the ordering behavior of these alloys. This paper discusses a simple theoretical model which successfully explains…