Related papers: Chemical complexity in high entropy alloys: A pair…
A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading candidates. Fusion materials must be able to withstand…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
At the onset of an interaction between two initially independent systems, each system tends to experience an increase in its n-Renyi entropies, such as its von Neumann entropy (n = 1) and its mixedness (n = 2). We here ask which properties…
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, etc), design, prediction and control of advanced materials…
Superconducting high-entropy alloys (HEAs) present a unique platform for studying the effect of disorder, composition, and crystal structure on superconducting pairing. In this study, we present a comprehensive bulk and microscopic…
A simple fitting approach is introduced for modeling the strength (hardness) of quaternary and quinary face-centered cubic (fcc) solid solution high entropy alloys (HEAs) in Co-Cr-Fe-Mn-Ni system. It is proposed that the strength of solid…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Response of refractory high-entropy alloys MoNbTaVW and HfNbTaTiZr to ultrafast laser radiation is modelled with the hybrid code XTANT-3, combining tight-binding molecular dynamics with the transport Monte Carlo and Boltzmann equation. A…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Pairwise models like the Ising model or the generalized Potts model have found many successful applications in fields like physics, biology, and economics. Closely connected is the problem of inverse statistical mechanics, where the goal is…
Metallurgists have long been accustomed to a trade-off between yield strength and tensile ductility. Extending previously known strain-hardening mechanisms, the emerging multi-principal-element alloys (MPEAs) offer additional help in…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…