毕业设计论文--氢对CrMo钢价电子结构的影响.docVIP

摘要 利用固体与分子经验电子理论——余氏理论（），分别计算了含氢与不含氢时钢的价电子结构参数，包括原子组态数、共价电子数、晶格电子数。并计算出、的统计值、。最后应用价电子结构参数及其统计值分析钢的性能，从电子结构层次对钢介入氢以后的性能的改变做出解释。 研究结果表明，氢介入不含合金元素晶格结构后，相变得不稳定，键也更加弱，脆断的可能性增加了很多。在含有合金元素的晶格内，虽然从计算的数值研究，相较于氢介入以前，钢相更稳定，键更强，脆断可能性更低，但是由于氢加入以后，、值的增大使得非最强健的共价电子数减少，造成了晶体内的各向异性，晶体结构也就不稳定了，各项性能也变差。 合金元素的加入使钢在具有高强度的同时，保持了较高韧性，并且、、对合金的强化作用依次递增。随着合金元素种类增多，强化作用更加显著。同时含合金结构单元对氢表现为排斥效果，其晶胞自身作为一种强障碍妨碍氢穿过，无碳合金晶胞是氢的强陷阱，降低了氢的扩散速度。 关键词：钢；理论；氢的作用 Abstract Using the empirical electron theory of solids and molecules(),account the parameters of valence electron structure of steel with and without hydrogen or not. It comprise the number of atom configuration ,covalence electron ,crystal lattice .And account the statistical number , of ,.Finally apply parameter of valence electron structure and their statistical number analyse capability of steel ,make out explain why steels capability have changed from electron structure administrative levels. The result of study shows , after hydrogen adding the crystal lattice structure without alloy elements ,the metallographic phase gets astaticism ,the bond becomes ebber , and the possility of brittleness rupture increase much . In the crystal including alloy elements, although accounts show that compared with hydrogen dont come into steel :the metallographic phase all the better stabilize ,the bond all the better strong and the possility of brittleness rupture even more low. However,in this disquisition study because of the hydrogens coming ,the value of , increased and make the unstrongest bonds crystal lattice number reduced ,at the same time ,bring about crystal anisotropism ,and the structure astaticism ,and cause performances get bad. Alloy elements make steel have high strength and keep high toughness ,also 、、 stengthen action increase by degrees in turn .As Alloy elements category raises, reinforcement becomes more remarkable .If there are carbon in alloy structure ,the cell will exclude hydrogen .Because cell them self can act as a barrier to