Atomistic simulation on the site preference and mechanical properties of Th{sub 3}Co{sub 4+x}Al{sub 12-x} and U{sub 3}Co{sub 4+x}Al{sub 12-x}
- Institute of Applied Physics, Beijing University of Science and Technology, Beijing 100083 (China)
- School of Physics, Beijing University of Chemical Technology, Beijing 100029 (China)
An atomistic study is presented on the phase stability, site preference and lattice constants of the actinide intermetallic compounds Th{sub 3}Co{sub 4+x}Al{sub 12-x} and U{sub 3}Co{sub 4+x}Al{sub 12-x}. Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by a strict lattice inversion method. The lattice constants of Th{sub 3}Co{sub 4+x}Al{sub 12-x} and U{sub 3}Co{sub 4+x}Al{sub 12-x} are calculated for different values of x. The site preference of Co atoms at Al sites is also evaluated and the order is given as 6h, 4f, 2b and 12k for Th{sub 3}Co{sub 4+x}Al{sub 12-x}, and 6h, 4f, 12k and 2b for U{sub 3}Co{sub 4+x}Al{sub 12-x}. In addition, some simple mechanical properties such as the elastic constants and bulk modulus are investigated for the actinide compounds with complex structures. - Graphical abstract: It is seen from figure that the substitution of Co for Al at all the four sites 2b, 4f, 6h and 12k decrease the cohesive energy of U{sub 3}Co{sub 4+x}Al{sub 12-x}, which means that the Co atoms can play a role in stabilizing the structure. The Co atoms strongly prefer 6h sites. Display Omitted.
- OSTI ID:
- 21128273
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 4 Vol. 181; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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