Related papers: Modeling the Equilibrium Vacancy Concentration in …
We present results of systematic fully relativistic first-principles calculations of the uniaxial magnetic anisotropy energy (MAE) of a disordered and partially ordered tetragonal Fe-Co alloy using the coherent potential approximation…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…
Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
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 elastic energy of mixing for multi-component solid solutions is derived by generalizing Eshelby's sphere-in-hole model for binary alloys. By surveying the dependence of the elastic energy on chemical composition and lattice misfit, we…
In the present work, a simple approach is proposed for predicting the compositions of eutectic high entropy alloys (EHEAs) in Al-Co-Cr-Fe-Ni system. It is proposed that eutectic lines exist between certain eutectic alloys in this system…
The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…
High entropy perovskite oxides (HEPOs) have emerged as a promising family of stable electrode materials for high-temperature water splitting. The concentration of oxygen vacancies in HEPOs significantly influences critical properties, such…
Efficient representations of data are essential for processing, exploration, and human understanding, and Principal Component Analysis (PCA) is one of the most common dimensionality reduction techniques used for the analysis of large,…
The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and…
Refractory complex concentrated alloys (RCCAs) are of significant interest for advanced high-temperature applications, owing to their broad compositional range and potential for attractive mechanical properties and oxidation resistance.…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…
High-entropy ceramics (HECs) have quickly gained attention since 2015. To date, nearly all work has focused on five-component, equimolar compositions. This perspective article briefly reviews different families of HECs and selected…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…