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Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Takagiwa, Yoshiki*; Kimura, Kaoru*; Shiga, Motoyuki
Physical Review Letters, 132(19), p.196301_1 - 196301_6, 2024/05
Times Cited Count：4 Percentile：87.37(Physics, Multidisciplinary)A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and cutting-edge machine-learning molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuous-like jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic fluctuations in six-dimensional space.
Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Kimura, Kaoru*; Shiga, Motoyuki
no journal, ,
no abstracts in English
Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Kimura, Kaoru*; Shiga, Motoyuki
no journal, ,
In this talk, I give an overview of machine learning molecular simulation, a field that has recently been very active in research, and introduce its application to the analysis of high dimensionality in quasicrystals. I introduce machine learning molecular simulations in an easy-to-understand manner for those outside the field as a useful example of machine learning applications to physics. A quasicrystal is a material that has an ordered crystal structure but is not periodic. The crystal structure of quasicrystals can be understood as the projection of a superlattice in higher dimensional (5D or 6D) space onto real space (3D). In this talk, I report the results of specific heat analysis using experiments and machine learning molecular simulations to show that this higher dimensionality is actually reflected in observable physical quantities in the real world.
Nagai, Yuki; Iwasaki, Yutaka*; Takagiwa, Yoshiki*; Kitahara, Koichi*; Kimura, Kaoru*; Shiga, Motoyuki
no journal, ,
A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and cutting-edge machine-learning molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuous-like jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic fluctuations in six-dimensional space.
Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Kimura, Kaoru*; Shiga, Motoyuki
no journal, ,
A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and cutting-edge machine-learning molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuous-like jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic fluctuations in six-dimensional space.
