Theoretical investigation of structural stability and lattice vibrations of U6Fe16Si7 and its interstitial carbide U6Fe16Si7C

✍ Scribed by Ping Qian; Qing-Yu Hu; Jiang Shen

• Publisher: Elsevier Science
• Year: 2009
• Tongue: English
• Weight: 307 KB
• Volume: 182
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1016/j.jssc.2009.09.023

✦ Synopsis

A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics U 6 Fe 16 Si 7 and its interstitial carbide U 6 Fe 16 Si 7 C. The calculated preferentially occupation site of the Si atom is found to be the 4a site. Interstitial C atom can only be located on the 4b site. Calculated lattice constants are found to agree with a report in the literature. It is noted that the total and partial phonon densities of states are first evaluated for the U 6 Fe 16 Si 7 and U 6 Fe 16 Si 7 C compounds. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.