计算物理
計算物理
계산물리
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2009年
4期
609-616
,共8页
分子动力学模拟%金红石相%掺杂TiO2%构型%稳定性
分子動力學模擬%金紅石相%摻雜TiO2%構型%穩定性
분자동역학모의%금홍석상%참잡TiO2%구형%은정성
molecular dynamics simulation%rutile%doped TiO2%configuration%stability
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,Nh5+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.
在300 K與101 325 Pa下,用分子動力學模擬研究0.5mol%,2.1mol%,3.8mol%VB金屬離子(V5+,b5+,Ta5+)TiO2金紅石構型與總能量.噹摻雜離子濃度為2.1mol%時,離子位置具有較小的平方位移,及較明顯的原子晶麵與高的穩定性,金紅石構型保持較好的完整性.其中,與V5+,Ta5+摻雜離子相比,Nh5+離子由于具有Ti5+相匹配的價態與離子半徑,能夠較好地溶入到TiO6八麵體中.
재300 K여101 325 Pa하,용분자동역학모의연구0.5mol%,2.1mol%,3.8mol%VB금속리자(V5+,b5+,Ta5+)TiO2금홍석구형여총능량.당참잡리자농도위2.1mol%시,리자위치구유교소적평방위이,급교명현적원자정면여고적은정성,금홍석구형보지교호적완정성.기중,여V5+,Ta5+참잡리자상비,Nh5+리자유우구유Ti5+상필배적개태여리자반경,능구교호지용입도TiO6팔면체중.
Molecular dynamics simulation is made to study configuration and total energy of 0.5 mol%,2.1mol%,3.8mol% VB transition metal ions (V5+,Nb5+,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 Ta5+ due to comparable valence and ionic radius between Nb5+ and Ti4+.
