相关论文: Machine learning accelerated prediction of Ce-base…

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce-Co-Cu ternary compounds using a machine learning…

Rare earth (RE)-free permanent magnets, as alternative substitutes for RE-containing magnets for sustainable energy technologies and modern electronics, have attracted considerable interest. We performed a comprehensive search for new hard…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…

Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…

Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…

The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…

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…

In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…

Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states -- itinerant Ce$^{3+}$ and localized Ce$^{4+}$. Under applied stress, anomalous transitions are…

The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…

Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…

The structural stability of CeFe$_{12}$ is investigated by using first-principles calculation. The formation energies of CeFe$_{12}$ relative to the Ce$_{2}$Fe$_{17}$ + bcc-Fe phase and to the CeFe$_{2}$ + bcc-Fe phase are calculated with…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…

Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…

Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…

Chiral inorganic crystals, particularly semiconductors with Weyl points near the band edges or semimetals hosting Weyl points at the Fermi level, have attracted considerable interest, yet they remain scarce in existing materials databases.…

We report the magnetic properties strongly varying with the rare-earth elements in the newly found ternary compounds $R$Al$_{0.9}$Si$_{1.1}$, which crystallize in the tetragonal $\alpha$-ThSi$_2$-type structure. For $R$ = Ce the alloy has a…

The discovery of novel superconducting materials is a longstanding challenge in materials science, with a wealth of potential for applications in energy, transportation, and computing. Recent advances in artificial intelligence (AI) have…