Related papers: Order Parameter Engineering for Random Systems
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…
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…
Crystalline materials have atomic-scale fluctuations in their chemical composition that modulate various mesoscale properties. Establishing chemistry-microstructure relationships in such materials requires proper characterization of these…
Using a notion on the excess entropy of glass with respect to the counterpart crystal, we introduce a simple dimensionless order parameter $\xi$, which changes from $\xi \rightarrow 0$ to $\xi \rightarrow 1$. The former case corresponds to…
The concept of the order parameter is extremely useful in physics. Here, I discuss extensions of this concept to cases when the order parameter is no longer a constant but fluctuates or oscillates in space and time. This allows one to…
We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a…
A central problem in multicomponent lattice systems is to systematically quantify multi-point ordering. Ordering in such systems is often described in terms of pairs, even though this is not sufficient when three-point and higher-order…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
Reduced Order Models (ROMs) form essential tools across engineering domains by virtue of their function as surrogates for computationally intensive digital twinning simulators. Although purely data-driven methods are available for ROM…
Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions to extreme-high temperatures and pressures. Despite the…
Short-range ordering (SRO) in Fe-Cr has been the subject of a number of recent experimental and theoretical investigations, as ordering effects are significant for the phase stability of this technologically important alloy. Recently,…
We use inelastic neutron scattering and molecular dynamics (MD) simulation to investigate the chemical short range order (CSRO), visible through prepeaks in the structure factors, and its relation to self diffusion in Al-Ni melts. As a…
Chemical short-range order (CSRO) has emerged as a critical structural feature in concentrated alloys, yet its coupling with hydrogen remains an active discussion. Here, we develop a machine-learning interatomic potential for the Co-Ni-V-H…
Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li$_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cathode materials. However, the prevalent Li$_4$ probability…
The functional properties of semiconductors are typically controlled by tailoring their chemical composition and their state of strain, and by controlling their long-range structural order, including the presence of extended defects such as…
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…
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…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Equiatomic CoCrNi medium entropy alloys are known for their unique properties linked to chemical short-range order (CSRO), crucial in both percolation processes and/or nucleation and growth processes influencing alloy passivation in aqueous…