Related papers: A simple model for short-range ordering kinetics i…
Multi-principal element alloys (MPEAs), commonly termed as medium- or high-entropy alloys containing three or more components in high concentrations, render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…
Understanding the relaxation dynamics of colloidal suspensions is crucial to identify the elements that influence the mobility of their constituents, assess their macroscopic response across the relevant time and length scales, and thus…
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…
The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we…
Physical properties of alloys are compared as computed from ``direct'' and ``inverse'' procedures. The direct procedure involves Monte Carlo simulations of a set of local density approximation (LDA)-derived pair and multibody interactions…
We study theoretically formation of two-dimensional (2D) charge density wave (CDW) in a system of conducting chains at the surface of an insulator due to interaction of quasi 1D surface electrons with phonons. We show that the unscreened…
The time evolution of diffuse X-ray scattering intensities conditioned by the short-range order (SRO) in Ni-Mo solid solutions is investigated. As shown, the transition from a quenched (nonequilibrium) state to the equilibrium one is…
Nitrogen (N) is a key alloying element that enhances the performance of Fe-Ni-Cr austenitic stainless steels, improving austenite stability, corrosion resistance, and yield strength. However, the role of N in modifying chemical ordering,…
Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO)…
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…
The phase diagram and sound velocities of the Fe-Si binary alloy, crucial for understanding the Earth's core, are determined at inner core boundary pressure with \textit{ab-initio} accuracy through deep-learning-aided hybrid Monte Carlo…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an…
The reverse Monte Carlo (RMC) method is widely used in structural modelling and analysis of experimental data. More recently, RMC has been applied to the calculation of equilibrium thermodynamic properties and dynamic problems. These…
We present total energy and force calculations on the (GaN)$_{1-x}$(ZnO)$_{x}$ alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluster expansion (CE) model proposed in a previous study.…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…