中文摘要：

在300 K与101 325 Pa下,用分子动力学模拟研究0.5mol%,2.1mol%,3.8mol%VB金属离子（V5＋,b5＋,Ta5＋）TiO2金红石构型与总能量.当掺杂离子浓度为2.1mol%时,离子位置具有较小的平方位移,及较明显的原子晶面与高的稳定性,金红石构型保持较好的完整性.其中,与V5＋,Ta5＋掺杂离子相比,Nb5＋离子由于具有Ti5＋相匹配的价态与离子半径,能够较好地溶入到TiO6八面体中.

英文摘要：

Molecular dynamics simulation is made to study configuration and total energy of 0.5mol%, 2.1 mol%, 3.8mol% VB transition metal ions （V5＋,b5＋,Ta5＋）TiO2 in rutile at 300K and 101 325 Pa. As 2.1mol% Ti4^＋ is substituted by dopants, configuration remains well with less mean-square displacements （MSDs）, distinct planes of atoms and higher stability. Nb5. incorporates into TiO6 octahedra well and shows a large solubility in TiO2 compared with V5. or Ta^5＋ due to comparable valence and ionic radius between Nb^5＋ and Ti4^4＋ .