Related papers: Effect of Atomic Size and Valence Electron Concent…
Some studies of stars' multi-element abundance distributions suggest at least 5-7 significant dimensions, but others show that many elemental abundances can be predicted to high accuracy from [Fe/H] and [Mg/Fe] (or [Fe/H] and age) alone. We…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Developing ductile refractory BCC alloys has remained a challenge. The intrinsic ductility (D) of an alloy is the ratio of surface energy ($\gamma_s$) and unstable stacking fault energy ($\gamma_{usfe}$). Lowering the valence electron…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
The present investigation into the superconducting properties of eutectic high-entropy alloy (HEA) Hf-Nb-Sc-Ti-Zr systems reveals an enhanced superconducting critical temperature ($T_\mathrm{c}$) in body-centered cubic (bcc) phases compared…
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…
High-entropy alloys are a new class of alloys, and attract much attention due to their unique properties. Since the discovery of a superconducting high-entropy alloy (HEA) in 2014, the materials research on HEA superconductor is a hot…
High-entropy alloys (HEAs) comprise a compositionally complex class of materials that in certain cases exhibit outstanding mechanical properties. While substantial progress has been made in understanding their phase stability,…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
Medium- and high-entropy alloys (M/HEAs) mix multiple principal elements with near-equiatomic composition and represent a paradigm-shift strategy for designing new materials for metallurgy, catalysis, and other fields. One of the core…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…
High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM-EHEAs) have recently emerged as candidate materials for use in extreme…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
Ductile failure is studied in a bcc HfNbTaZr High Entropy Alloy (HEA) with a pre-existing void. Using molecular dynamics simulations of uniaxial tensile tests, we explore the effect of void radius on the elastic modulus and yield stress.…
The electronic structure of heavy elements, when described in a space-time which the metric is affected by the electromagnetic interaction, presents instabilities. These instabilities increase with the atomic number, and above a critical…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…