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  direction while slip may easily appear along the [
] 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.
This is an open access article distributed under the Creative Commons Attribution License
which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.