Related papers: High-Entropy Monoborides: Towards Superhard Materi…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
This invited talk will review a series of our recent studies on high-entropy ceramics (HECs) and compositionally complex ceramics (CCCs) and discuss the future perspective. Various single-phase equimolar quinary (five-component) HECs, e.g.,…
Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural,…
The vast compositional and structural landscape of high-entropy oxides (HEOs) grants them a wide range of potentially valuable physicochemical properties. However, the elemental immiscibility and crystal complexity limit their controllable…
A brief overview on high-pressure synthesis of superhard and ultrahard materials is presented in this tutorial paper. Modern high-pressure chemistry represents a vast exciting area of research which can lead to new industrially important…
The structure of superheavy elements newly discovered in the $^{208}$Pb($^{86}$Kr,n) reaction at Berkeley is systematically studied in the Relativistic Mean Field (RMF) approach. It is shown that various usually employed RMF forces, which…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
Observation of high-temperature superconductivity in sulfur hydrides at megabar pressures has generated an irresistible wave on searching for new superconductors in other compressed hydrogen-rich compounds. An immediate effort is towards…
A two Higgs doublet model with special Yukawa interactions for the top quark and a softly broken discrete symmetry in the Higgs potential is proposed. In this model, the top quark is much heavier than the other quarks and leptons because it…
High entropy alloys (HEAs) are multi-principal-element alloys designed for tailorable mechanical performance and have been attracting significant engineering interest, yet their fundamental behaviour under extreme dynamic conditions, such…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
The study of high pressure (2 GPa) synthesized MgB2-based materials allows us to conclude that higher borides (with near MgB12 stoichiometry) and oxygen-enriched Mg-B-O inclusions can be pinning centers in nanostructural magnesium diboride…
Magnetic high entropy alloys (HEAs) are a new category of high-performance magnetic materials, with multi-component concentrated compositions and complex multi-phase structures. Although there have been numerous reports of their interesting…
Due to the limited rare-earth elements resources, ferrite magnets need to be improved drastically. Ideally, for a true hard magnet, the coercive field should be larger than the saturation magnetization, which is not yet realized for…
Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched-Rosenbluth-method (PERM) Monte Carlo…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
Hypervelocity binaries (HVBs) can be produced by a close encounter between stellar binaries and supermassive black hole (SMBH)-intermediate massive black hole (IMBH) binaries. We perform scattering experiments between tight stellar binaries…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
The capabilities of the CMS experiment to study properties of hot and dense QCD-matter created in heavy ion collisions at the CERN Large Hadron Collider with the perturbative processes (so-called "hard probes") are presented. Detailed…