Zhou D1, Liu Y2, Shen B1, Zhao X1, Xu Y3, Tian J1.
Phys Chem Chem Phys. 2016 Mar 21;18(11):7927-31. doi: 10.1039/c6cp00758a.The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti2B) are extensively studied using the pseudopotential plane-wave method within first-principles calculations. Soft transverse acoustic phonon modes are identified in the material, which has been assumed for a long time to have an Al2Cu-type structure with a I4/mcm space group. Using the frozen-phonon method, a tetragonal I4/m structure is uncovered to be energetically more stable and have similar diffraction patterns compared to the previously assumed Al2Cu-type structure. Read More