Abstract
Thorium borocarbide compounds have fascinating physical properties and diverse structures, and hence have stimulated great interest. In this work, we determine the ground state structure of ThBC2 by the unbiased structure prediction method based on first-principles calculations. The dynamical and elastic stabilities of our proposed ThBC2 are verified by the calculations of phonon spectrum and elastic constants. To study the mechanical properties fundamentally, we estimated the elastic anisotropy of ThBC2. The results show that the Young’s and shear moduli possess high degree of anisotropy. The ideal strength calculations reveal that ThBC2 readily collapses upon applied stress due to small ideal strengths. The cleavage fracture probably occurs along the [111] direction while slip may easily appear along the [ 1 ¯ 10 ] direction on the (111) plane for ThBC2. In addition, we provide an atomic explanation for the different characteristics of the strain–stress curves under different strains.
Highlights
Due to the potential application in fission fuel, actinoid-metal borocarbides are of great interest, especially thorium borocarbide compounds [1,2,3,4,5,6,7]
The crystal structure of ThBC [2] shows a tetragonal symmetry with the P41 22 space group, which contains tetrahedra and trigonal prisms of Th atoms, and two boron and two carbon atoms form isolated zigzag chains
ThB2 C [3] crystallizes in the rhombohedral space group (R3m) with slightly puckered Th-metal layers, and boron atoms form B6 hexagons connected by carbon atoms
Summary
Due to the potential application in fission fuel, actinoid-metal borocarbides are of great interest, especially thorium borocarbide compounds [1,2,3,4,5,6,7]. Thorium borocarbide compounds have diversified stoichiometric proportions with different crystal structures due to the flexible B–C framework. The crystal structure of ThBC [2] shows a tetragonal symmetry with the P41 22 space group, which contains tetrahedra and trigonal prisms of Th atoms, and two boron and two carbon atoms form isolated zigzag chains. ThB2 C [3] crystallizes in the rhombohedral space group (R3m) with slightly puckered Th-metal layers, and boron atoms form B6 hexagons connected by carbon atoms. Based on X-ray powder diffraction experiment, Rogl et al
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
