High-pressure and high-temperature synthesis of novel hydrides based on first-principles prediction

Hiroyuki Saitoh, Shigeyuki Takagi, Toyoto Sato, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review


Novel complex hydrides have been synthesized under high pressure and high temperature based on first-principles prediction. Hydrogen is extremely reactive at high pressure above 1 GPa, thus novel hydrogenation reactions of metals are expected to proceed to form novel hydrides. Theoretically-predicted iron-containing complex hydrides were synthesized at such high-pressure region. The reaction conditions were searched with the aid of in situ synchrotron radiation x-ray diffraction measurements. We demonstrate that the combination of high-pressure technique, theoretical prediction, and in situ synchrotron x-ray diffraction measurement is effective for obtaining novel hydrides.

Original languageEnglish
Pages (from-to)291-298
Number of pages8
JournalReview of High Pressure Science and Technology/Koatsuryoku No Kagaku To Gijutsu
Issue number4
Publication statusPublished - 2018


  • Cubic-type multi-anvil press
  • First-principles calculations
  • In situ observation
  • Iron-containing complex hydrides


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