Interatomic reaction potentials in titanium diboride

Characteristic temperatures determined by Ti−Ti, Ti−B, and B−B bonds in TiB2 are evaluated. Values for the heat capacity, thermal expansion coefficient, bulk elasticity modulus, Grüneisen coefficient, and also exponents for Mie—Grüneisen, Morse, and Buckingham type potentials, and the critical pressure and volume of PV-diagrams are calculated for these bonds. The corresponding properties of these bonds and boride are noted. Indices of the Buckingham potential point to the preferred covalent nature of Ti−Ti, Ti−B, and B−B bonds in titanium diboride.