CAJ | 학술논문

应用基于价键理论和能带理论建立的固体与分子经验电子理论(EET)和改进的界面 TFD 理论,将合金宏观性能的研究追溯到原子成键的电子结构层次,对 Al-Mg-Si 合金的 pre-β″和β″析出相内部原子间的价电子成键及其与基体界面间形成的界面键络特征进行研究,计算析出相的键络强度、界面结合因子、晶体结合能、析出相与基体的界面能.两相的计算结果表明:pre-β′相的界面能较小,析出相需要的形核功较小,因此,该相易于析出;而β′相的界面能较大,则该相形核长大较难;这两个析出相与基体的相界面处的电荷密度连续性好,同时界面的原子键结合较强,使得相界面处内应力较小,界面结合较坚固,能够有效地提高合金的强度和韧性.这些结果与实验情况相符合.
응용기우개건이론화능대이론건립적고체여분자경험전자이론(EET)화개진적계면 TFD 이론,장합금굉관성능적연구추소도원자성건적전자결구층차,대 Al-Mg-Si 합금적 pre-β″화β″석출상내부원자간적개전자성건급기여기체계면간형성적계면건락특정진행연구,계산석출상적건락강도、계면결합인자、정체결합능、석출상여기체적계면능.량상적계산결과표명:pre-β′상적계면능교소,석출상수요적형핵공교소,인차,해상역우석출;이β′상적계면능교대,칙해상형핵장대교난;저량개석출상여기체적상계면처적전하밀도련속성호,동시계면적원자건결합교강,사득상계면처내응력교소,계면결합교견고,능구유효지제고합금적강도화인성.저사결과여실험정황상부합.
@@@@The atomic bonding, interface combination factor, crystal cohesive energy, interface energy between the precipitation and matrix were calculated using the empirical electronic theory in solid (EET), and the improved TFD theory were established basis on bond theory, and it went back to the electronic scale of atomic bonding for researching the macro-property of alloy to investigate the atomic bonding of pre-β″ and β″ phase and of interface between the matrix with pre-β″ and β″ phase. Comparing with the calculation results of the two phase, it shows that the interface energy of pre-β″ is smaller, the smaller work energy for nuclear is needed, so the phase is easy to form, while the interface energy of β″ phase is larger when the phase is more difficult to form. The calculation result indicates that not only the electronic density is continuous in interface of the two precipitation phase and matrix, but also the atomic bonding in the interface is stronger. The stronger the bonding in interface is, the smaller the inner stress in interface is. The combination solidity of interface has a good effect on enhancing the strength of alloy. The calculation results are good agreement with experiment results.