Computational Study On Tio ₂ To Investigate The Comparative Thermal and Mechanical Behavior at Melting and Below Melting Temperature

Titania (TiO 2 ) is an oxide material which shows many industrial applications including food, ceramics, cosmetics, photovoltaics and photocatalysis. It is manufactured in huge quantities worldwide due to the significant industrial applications in large scale. TiO 2 generally exists in three different crystalline phases such as anatase, rutile and brookite. Although, it show scientific importance of all three phases as mentioned above. However, rutile is one of the most chemically stable crystalline phase among all others. Due to chemically stable structure, the TiO 2 in rutile phase presents the significant energy conversion application in the field of solar cell, photovoltaic industries, etc. By considering all above facts and importance of rutile phase of TiO 2 , we focused our study to examine the thermal and mechanical properties of this oxide material at or below the melting temperature. To perform this analysis, we have followed the recently developed Modified Embedded Atomic Method (MEAM) potential for titania (TiO 2 ). Furthermore, to compute the thermal and mechanical properties followed by adopted MEAM potential model we have used LAMMPS open-source software and performed molecular dynamic simulations. A comparison between three different temperatures (i.e. 300K, 1300K and 2116K) at or below melting temperature as mentioned above has been examined to investigate the impact of temperature for MEAM potential model in this work. The predicted results over this study are consistent with the literature which may also be referred to understand the thermal and mechanical behaviors of rutile phase of TiO 2 specifically at or below the melting temperature.