密度泛函理论在氮化反应热力学参数中的计算研究

ccording to building the models of the nitrogen ,we use the Austin Model 1(AM1) which belongs to semi-empirical methods to optimize the Geometry of the modeling. Under this frame, there are many research and report on the influence that nitrogen to the steel function and the methods of nitrogen permeate through steel and the control on the process. The active law between iron and nitrogen and the action between nitrogen and other element in steel are researched deeply. According to some relevant theories of metal thermo physics and the Ab initio calculation the paper systematically calculates the thermodynamics parameter that part of metals produce functioned with nitrogen under changeable temperature, e.g. reaction heat. under the guidance of theoretical calculation, the law of the reaction of metals and nitrogen is analyzesed ,and the data is according with the experience formulate and the experiment data.