An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

1 code implementation • 15 May 2020 • Zekun Ren, Siyu Isaac Parker Tian, Juhwan Noh, Felipe Oviedo, Guangzong Xing, Jiali Li, Qiaohao Liang, Ruiming Zhu, Armin G. Aberle, Shijing Sun, Xiaonan Wang, Yi Liu, Qianxiao Li, Senthilnath Jayavelu, Kedar Hippalgaonkar, Yousung Jung, Tonio Buonassisi

Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties.

Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system

no code implementations • 3 Feb 2021 • Takahiro Ishikawa, Taro Fukazawa, Guangzong Xing, Terumasa Tadano, Takashi Miyake

Modern high-performance permanent magnets are made from alloys of rare earth and transition metal elements, and large magnetization is achieved in the alloys with high concentration of transition metals.

Materials Science

Lattice dynamics effects on finite-temperature stability of $R_{1-x}$Fe$_{x}$ ($R$ = Y, Ce, Nd, Sm, and Dy) alloys from first principles

no code implementations • 4 Feb 2021 • Guangzong Xing, Takahiro Ishikawa, Yoshio Miura, Takashi Miyake, Terumasa Tadano

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on density functional theory (DFT).

Materials Science Computational Physics