火炸药学报2016，Vol.39Issue(5)：46-50,57,6.DOI:10.14077/j.issn.1007-7812.2016.05.007
铁酸系列复合金属氧化物铝热反应焓的理论研究
Theoretical Study of Thermite Reaction Enthalpy for Metal Composite Oxides of Ferrite Series
摘要
Abstract
By using the density functional theory (DFT), the thermite reaction enthalpies of 7 kinds of common metal oxides were calculated with GGA-PBE, GGA-BLYP, GGA-PW91 functional in conjuction with DNP basis set in the Material Studio package. The calculated values were compared with the experimental ones to determine the optimum calculation basis set level. On this basis, the thermite reaction enthalpies of six kinds of metal composite oxides of ferrite series (CuFe2O4, NiFe2O4, CoFe2O4, MgFe2O4, ZnFe2O4 and MnFe2O4) were theoretically calculated, and Hess′s law was employed to calculate their standard molar enthalpies of formation. The results show that the claclulation method based on the GGA-PBE functional in conjuction with DNP basis set is most precise, and the mean error (ME) of common thermite reactions between calculated and experimental enthalpies is 7.072kJ/mol. At GGA-PBE/DNP level, thermite reaction enthalpies of the six compounds are -3695.02,-3388.53, -3380.13,-841.06, -3142.57 and -2738.40 kJ/mol, respectively,which is little different with that of the equivalent physical mixed metal oxides. The standard molar enthalpies of formation of six substances are -992.62, -1092.12, -1090.13, -1431.13, -1185.15 and -1311.78 kJ/mol, respectively.关键词
量子化学/密度泛函理论/DFT/铝热反应/复合金属氧化物Key words
quantum chemistry/density functional theory/DFT/thermite reaction/metal composite oxides分类
军事科技引用本文复制引用
王猛杰,常春然,徐抗震,马海霞,赵凤起..铁酸系列复合金属氧化物铝热反应焓的理论研究[J].火炸药学报,2016,39(5):46-50,57,6.基金项目
国家自然科学基金(No.21673178 （）
No.21241003) （）
中国博士后科学基金资助(No.2014M552480) （No.2014M552480）
