Related papers: First-principles prediction of high-entropy-alloy …
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In…
High entropy alloys (HEAs) are a class of novel materials that exhibit superb engineering properties. It has been demonstrated by extensive experiments and first principles/atomistic simulations that short-range order in the atomic level…
The development of alloys that are hydrogenated and dehydrogenated quickly and actively at room temperature is a challenge for the safe and compact storage of hydrogen. In this study, a new high-entropy alloy (HEA) with AB-type…
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…
Recently, high entropy alloys (HEAs) have emerged as a new platform for discovering superconducting materials and offer avenues to explore exotic superconductivity. The highly disordered nature of HEA suggests regular phonon required for…
High-entropy-alloy (HEA) superconductors are a new class of disordered superconductors. In this study, we investigate the robustness of superconducting states in HEA-type metal telluride (MTe; M = Ag, In, Sn, Pb, Bi) under high pressure.…
The configurational entropy of several H-disordered ice polymorphs is calculated by means of a thermodynamic integration along a path between a totally H-disordered state and one fulfilling the Bernal-Fowler ice rules. A Monte Carlo…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
The successful synthesis of high entropy alloy (HEA) nanoparticles, a long-sought goal in materials science, opens a new frontier in materials science with applications across catalysis, electronics, structural alloys, and energetic…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
Refractory high-entropy alloys, RHEAs, are promising high-temperature structural materials. Their large compositional space poses great design challenges for phase control and high strength-ductility synergy. The present research pioneers…
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…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
Cubic A15-type superconducting alloys continue to fascinate the academic and industrial fields because they mainly support the largest market for low-temperature superconducting applications and show exotic physical properties.…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
Two new refractory amorphous high-entropy alloys (RAHEAs) within the W--Ta--Cr--V and W--Ta--Cr--V--Hf systems were herein synthesized using magnetron-sputtering and tested under high-temperature annealing and displacing irradiation using…