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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…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
High-entropy alloys (HEA) form through the random arrangement of five or more chemical elements on a crystalline lattice. Despite the significant amount of resulting compositional disorder, a subset of HEAs enters a superconducting state…
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
In the recent years many examples appeared in the literature where the configuration entropy (CE), introduced by Gleiser and Stamatopoulos, plays the role of an indicator of stability of physical systems. It was observed that, comparing…
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors. In such applications, atomic diffusion critically governs…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
Tailoring the chemical composition of a high entropy oxide (HEO) is a powerful approach to enhancing desirable material properties. However, the targeted synthesis of HEO materials is often hindered by competing stabilizing and…
A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
Used for centuries to enhance mechanical properties of materials, solid solution strengthening (SSS) is a classical metallurgical method in which small amounts of impurity elements are added to a base metal. Developed for dilute alloys,…
The CoCrFeNi alloy is widely accepted as an exemplary stable base for high entropy alloys (HEAs). Although various investigations prove it to be stable solid solution, its phase stability is still suspicious. Here, we identified that the…
Crystals with low latent heat are predicted to melt from an entropically stabilized body-centered cubic symmetry. At this weakly first-order transition, strongly correlated fluctuations are expected to emerge, which could change the nature…
The composition of the protoplanetary disc is linked to the composition of the host star, where a higher overall metallicity of the host star provides more building blocks for planets. However, most planet formation simulations only link…
Among crystal structures of N-component metal alloys, far fewer examples are known with N>=4 than with N=2 or 3, in apparent contradiction to the exponentially growing number of possible combinations of elements. Two effects contribute to…
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…