An innovative method of synthesis is reported for the large and diverse (RE)6(TM)x(Tt)2S14 (RE = rare-earth, TM = transition metals, Tt = Si, Ge, and Sn) family of compounds (~2000...
Non‐linear optical materials must possess a balanced combination of laser‐induced damage threshold (LDT) and second‐harmonic generation (SHG) and be phase matchable. In our previous work, chiral and polar La3CuGeS7 was identified as a promising non‐linear optical material. Herein, we report the optimization of non‐linear optical properties through replacement of La with smaller lanthanides. It is determined that Gd3CuGeS7 exhibits the best combination of SHG (1.6× AgGaS2 at 88–105 μm particle size) and LDT (3× AgGaS2, 89 MW/cm2) and is phase matchable. Based on changes in metal‐sulfur bond lengths and angles, we further propose structural optimization through solid‐solution formation and doping.
We integrate a deep machine learning (ML) method with firstprinciples calculations to efficiently search for the energetically favorable ternary compounds. Using La−Si−P as a prototype system, we demonstrate that ML-guided first-principles calculations can efficiently explore crystal structures and their relative energetic stabilities, thus greatly accelerate the pace of material discovery. A number of new La−Si−P ternary compounds with formation energies less than 30 meV/atom above the known ternary convex hull are discovered. Among them, the formation energies of La 5 SiP 3 and La 2 SiP phases are only 2 and 10 meV/atom, respectively, above the convex hull. These two compounds are dynamically stable with no imaginary phonon modes. Moreover, by replacing Si with heavier-group 14 elements in the eight lowest-energy La−Si−P structures from our ML-guided predictions, a number of low-energy La−X−P phases (X = Ge, Sn, Pb) are predicted.
Mixtures of rare‐earth zirconates and aluminates containing Y or Y + Gd that form a two‐phase garnet–fluorite mixture exhibit much slower sintering than pure fluorite at 1400°C. An equivalent Y‐free, Gd‐containing composition that forms a perovskite aluminate instead of garnet showed faster densification after the metastable garnet decomposes. At 1500°C, the Y‐free sample also showed the fastest initial sintering rate, whereas there was more divergence in the sintering rate for the samples containing Y + Gd. The zirconate–aluminate with equimolar Y + Gd shows the slowest densification at 1500°C and retains ∼25% porosity after 250 h. The results highlight possibilities for designing compliant thermal barrier coatings that can retain significant porosity at 1400°C or higher.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.