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.
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＋ .
出处
《计算物理》
EI
CSCD
北大核心
2009年第4期609-616,共8页
Chinese Journal of Computational Physics
基金
National Natural Science Foundation of China(20771026)
