Related papers: A simple descriptor and predictor for the stable s…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
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…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
In the present work, the ideal shear strength ({\tau}_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure…
It has been known that even though two elemental metals, $X$ and $Y$, are immiscible, they can form alloys on surfaces of other metal $Z$. In order to understand such surface alloying of immiscible metals, we study the energetic stability…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
To quickly screen for single-phased multi-principal-element materials, a so-called entropy forming ability (EFA) parameter is sometimes used as a descriptor. The higher the EFA, the higher is the propensity to form a single-phase structure,…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…