Deep Learning Enables Rapid Identification of a New Quasicrystal from Multiphase Powder Diffraction Patterns.

Since the discovery of the quasicrystal, approximately 100 stable quasicrystals are identified. To date, the existence of quasicrystals is verified using transmission electron microscopy; however, this technique requires significantly more elaboration than rapid and automatic powder X-ray diffraction. Therefore, to facilitate the search for novel quasicrystals, developing a rapid technique for phase-identification from powder diffraction patterns is desirable. This paper reports the identification of a new Al-Si-Ru quasicrystal using deep learning technologies from multiphase powder patterns, from which it is difficult to discriminate the presence of quasicrystalline phases even for well-trained human experts. Deep neural networks trained with artificially generated multiphase powder patterns determine the presence of quasicrystals with an accuracy >92% from actual powder patterns. Specifically, 440 powder patterns are screened using the trained classifier, from which the Al-Si-Ru quasicrystal is identified. This study demonstrates an excellent potential of deep learning to identify an unknown phase of a targeted structure from powder patterns even when existing in a multiphase sample.

Exploration of an Inflection Point of Ventilation Parameters with Anaerobic Threshold Using Strucchange.

(1) Background: When measuring anaerobic work threshold (AT), the conventional V-slope method includes the subjectivity of the examiner, which cannot be eliminated completely. Therefore, we implemented an engineering method using strucchange to objectively search for the inflection point of AT. (2) Methods: Seventeen subjects (15 men and 2 women) were included in the study. The subjects rode an ergometer and performed a ramp load test for 18 min and 30 s. (3) Results: In VE (Ventilation), 11 out of 12 subjects had the same results with 95% confidence intervals for the AT by the strucchange and respiratory metabolic apparatus. In VCO2 (Carbon dioxide emissions), 9 out of 12 subjects had the same results with 95% confidence intervals for the AT with the strucchange and respiratory metabolic apparatus. In VE, 3 out of 12 subjects showed the same results for respiratory metabolic analysis and the AT by the V-slope method. In VCO2, 3 out of 12 subjects showed the same results for the respiratory metabolic analysis and AT by the V-slope method in VCO2. (4) Conclusions: Strucchange was more objective and significant in identifying the AT than the V-slope method.

Reduction of Thermal Conductivity for Icosahedral Al-Cu-Fe Quasicrystal through Heavy Element Substitution.

Icosahedral Al-Cu-Fe quasicrystal (QC) shows moderate electrical conductivity and low thermal conductivity, and both p- and n-type conduction can be controlled by tuning the sample composition, making it potentially suited for thermoelectric materials. In this work, we investigated the effect of introducing chemical disorder through heavy element substitution on the thermal conductivity of Al-Cu-Fe QC. We substituted Au and Pt elements for Cu up to 3 at% in a composition of Al63Cu25Fe12, i.e., Al63Cu25-x(Au,Pt)xFe12 (x = 0, 1, 2, 3). The substitutions of Au and Pt for Cu reduced the phonon thermal conductivity at 300 K (κph,300K) by up to 17%. The reduction of κph,300K is attributed to a decrease in the specific heat and phonon relaxation time through heavy element substitution. We found that increasing the Pt content reduced the specific heat at high temperatures, which may be caused by the locked state of phasons. The observed glass-like low values of κph,300K (0.9-1.1 W m-1 K-1 at 300 K) for Al63Cu25-x(Au,Pt)xFe12 are close to the lower limit calculated using the Cahill model.

Structural-transition-driven antiferromagnetic to spin-glass transition in Cd-Mg-Tb 1/1 approximants.

The magnetic susceptibility of the 1/1 approximants to icosahedral quasicrystals in a series of Cd85-xMgxTb15 (x = 5, 10, 15, 20) alloys was investigated in detail. The occurrence of antiferromagnetic to spin-glass-like transition was noticed by increasing Mg. Transmission electron microscopy analysis evidenced a correlation between the magnetic transition and suppression of the monoclinic superlattice ordering with respect to the orientation of the Cd4 tetrahedron at T > 100 K. The possible origins of this phenomenon were discussed in detail. The occurrence of the antiferromagnetic to spin-glass-like magnetic transition is associated with the combination of chemical disorder due to a randomized substitution of Cd with Mg and the orientational disorder of the Cd4 tetrahedra.

Magnetic properties of icosahedral quasicrystals and their cubic approximants in the Cd-Mg-RE (RE = Gd, Tb, Dy, Ho, Er, and Tm) systems.

A systematic investigation has been performed to elucidate effects of rare earth type and structural complexity on magnetic properties of icosahedral quasicrystal (iQC) and their cubic approximants (APs) in the ternary Cd-Mg-RE (RE = Gd, Tb, Dy, Ho, Er, and Tm) systems. At low temperatures, iQCs and 2/1 APs exhibit spin-glass-like freezing for RE = Gd, Tb, Dy, and Ho, while for Er and Tm they do not show freezing behavior down to the base temperature ∼2 K. The 1/1 APs exhibit either spin-glass-like freezing or antiferromagnetic (AFM) ordering depending on their constituent Mg content. The T f values show increasing trend from iQC to 2/1 and 1/1 APs. In contrast, the absolute values of Weiss temperature for iQCs are larger than those in 2/1 and 1/1 APs, indicating that the total AFM interactions between the neighboring spins are larger in aperiodic, rather than periodic systems. Competing spin interactions originating from the long-range Ruderman-Kittel-Kasuya-Yoshida mechanism along with chemical disorder of Cd/Mg ions presumably account for the observed spin-glass-like behavior in Cd-Mg-RE iQCs and APs.

Disordered structures of the TM-Mg-Zn 1/1 quasicrystal approximants (TM = Hf, Zr, or Ti) and chemical intergrowth.

The structures of three quasicrystal approximant phases in the TM-Mg-Zn (TM = Hf, Zr, Ti) systems with the analyzed compositions Hf5Mg18Zn77, Zr5Mg18Zn77, and Ti5.5Mg17.5Zn77 have been synthesized, and their structures have been analyzed by single-crystal X-ray diffraction. The structure analyses revealed that these cubic phases with the space group Pm3 contain two different rhombic-triacontahedral clusters. These clusters are so-called Bergman-type atomic clusters and previously known approximants of face-centered icosahedral (F-type) quasicrystals are composed only of Mackay-type clusters, thus these compounds are seen as new prototype structures. Electron density maps calculated by the maximum entropy method (MEM) show that one of the atomic clusters displays characteristic structural disorder. The disorder in these phases is related to the chemical intergrowth of different Friauf polyhedra, and the prospects of new guide lines for finding quasicrystals composed of such polyhedra are discussed.