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

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

Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride

no code implementations • 27 Jul 2019 • Ion Errea, Francesco Belli, Lorenzo Monacelli, Antonio Sanna, Takashi Koretsune, Terumasa Tadano, Raffaello Bianco, Matteo Calandra, Ryotaro Arita, Francesco Mauri, José A. Flores-Livas

The relevance of quantum fluctuations in the energy landscape found here questions many of the crystal structure predictions made for hydrides within a classical approach that at the moment guide the experimental quest for room-temperature superconductivity [4, 5, 6].

Superconductivity Materials Science