Magnetic order and valence fluctuation in a PuGa intermetallic compound studied via a first principles calculation

2019 ◽  
Vol 120 (4) ◽  
Author(s):  
Ru‐song Li ◽  
Xing Lu ◽  
Du‐qiang Xin ◽  
Jin‐tao Wang ◽  
Bing‐yun Ao
Keyword(s):  
Intermetallic Compound ◽  
First Principles ◽  
Magnetic Order ◽  
First Principles Calculation ◽  
Valence Fluctuation

Depleted Uranium as Hydrogen Storage Material

2014 ◽  
Vol 94 ◽  
pp. 32-37
Author(s):  
Michio Yamawaki ◽  
Yuji Arita ◽  
Takuya Yamamoto ◽  
Fumihiro Nakamori ◽  
Kazuhito Ohsawa
Keyword(s):  
Crystal Structure ◽  
Intermetallic Compound ◽  
First Principles ◽  
Natural Uranium ◽  
Depleted Uranium ◽  
First Principles Calculation ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Lattice Constants ◽  
Solid Form

Large amounts of depleted uranium kept as uranium fluoride or solid form after enrichment of natural uranium is sought to be utilized in the form of UNiAl intermetallic compound for hydrogen absorber. First principles calculation on UNiAl hydride has been performed in this study to predict the change of the crystal structure and the lattice constants with varying the hydrogen content. The results of the calculations have supported the experimental trends, suggesting that the present approach is promising in predicting the better hydrogen absorber based on depleted uranium.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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