PSI - Issue 83

Alla V. Balueva et al. / Procedia Structural Integrity 83 (2026) 196–207

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of the titanium was determined to be 1.053. The ground state energy of [TiSiO 4 ] 1440.03 a.u and the charge of the titanium was determined to be 1.046.

- (Figure 4b) was calculated to be -

Stationary geometry of the Ti 2+ interaction with Oxygen in the complex [TiPO 4 ] - (Ti – large light grey atom, O - red atom, P - orange atom) (a) Stationary geometry of the Ti 2+ interaction with Oxygen in the complex [TiSiO 4 ] - ((Ti – large light grey atom, O - red atom, Si – dark grey atom) (b) Fig. 4. A comparison of stable configuration of the Ti 2+ interaction with Phosphate (a) and the Ti 2+ interaction with of silicon trioxide (b).

The binding energy of the compounds was calculated, the binding energy of [TiPO 4 ]

- was calculated to be

0.421 a.u. and the binding energy [TiSiO 4 ]

- was calculated to be 0.607 a.u, which further supports that the structure

of [TiSiO 4 ]

- is more stable than the [TiPO 4 ]

- structure. Moreover, both the phosphate [PO 4 ]

3- and silicon trioxide

[SiO 4 ] 2- maintain their tetrahedral and trigonal planar geometry respectively.

3.4. Reactions of Ti 2+ with (PO 3 ) 2 In Fig. 5, the structures modelled a chemical reaction between pure titanium Ti and phosphate (PO 4 ) 2 (Figure 5a) and silicon trioxide (SiO 3 ) 2 (Figure 5b). The products of the structures for both Ti (PO 4 ) 2 and Ti (SiO 3 ) 2 were optimized using Gaussian09. The ground state energy of Ti (PO 4 ) 2 (Figure 5a) was calculated to be -2133.99 a.u. and the charge of the titanium was determined to be 0.553. The ground state energy of Ti (SiO 3 ) 2 (Figure 5b) was calculated to be -1880.07 a.u and the charge of the titanium was determined to be 0.953. 4 ) 2 and Ti 2+ with (SiO