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Theoretical and Experimental Research on Nitriding Reaction of Metal Magnesium Powder

wallpapers News 2021-06-10
In order to study the reaction mechanism and process of Mg powder in N2, the optimized geometries, dipole moment, and frequencies of all the stationary points were calculated at the MP2/6-311+G(d) level. The potential energy surface was 435.18kJ/mol. The reaction producing Mg3N2 was the controlling step. The mechanism was analyzed. Thermal analysis of the reaction between Mg and N2 was carried out by thermogravimetry. The kinetic parameters of thermal decomposition were calculated by Flynn-Wall-Ozawa(FWO) method, Starink method, and general integral method. The activation energy, pre-exponential factor and kinetic equation of Mg were calculated by three thermal analysis kinetics equations. It is shown that the nitridation reaction included three steps.The activation energy E obtained by the FWO method, Starink method, and general integration method were 410.56,412.86 and 409.21kJ/mol respectively.The pre-exponential factor A was 4.52×1015s-1, and the kinetic equation of thermal decomposition was dα/dt=1.64×1013[2-ln(1-α)]e-59.18.
 
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