期刊
PHYSICAL REVIEW B
卷 95, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.104110
关键词
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资金
- National Natural Science Foundation of China [11534003, 11604314, 11604290]
- National Key Research and Development Program of China [2016YFB0201200]
- Changjiang Scholar of Ministry of Education, and Science Challenge Project [JCKY2016212A501]
- China Scholarship Council [201206170130]
- Russian National Research Centre Kurchatov Institute
- European Research Council [267777]
- Energy Frontier Research in Extreme Environments Center (EFree), an Energy Frontier Research Center - Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-SC-0001057]
- National Nuclear Security Administration (NNSA) [DE-NA0002006]
- Carnegie/Department of Energy Alliance Center (CDAC)
We studied the Nb-H system over extended pressure and temperature ranges to establish the highest level of hydrogen abundancewe could achieve from the resulting alloy. We probed the Nb-H system with laser heating and x-ray diffraction complemented by numerical density functional theory-based simulations. New quenched double hexagonal close-packed (hcp) NbH2.5 appears under 46 GPa, and above 56 GPa cubic NbH3 is formed as theoretically predicted. Nb atoms are arranged in close-packed lattices which are martensitically transformed in the sequence: face-centered cubic (fcc). hcp. double hcp (dhcp). distorted body-centered cubic (bcc) as pressure increases. The appearance of fcc NbH2.5-3 and dhcp NbH2.5 cannot be understood in terms of enthalpic stability, but can be rationalized when finite temperatures are taken into account. The structural and compressional behavior of NbHx>2 is similar to that of NbH. Nevertheless, a direct H-H interaction emerges with hydrogen concentration increases, which manifests itself via a reduction in the lattice expansion induced by hydrogen dissolution.
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