铁团簇的半经验原子间相互作用对势的研究
首发时间:2004-12-27
摘要:由量子化学从头计算方法得出不同距离时两个原子间的相互作用能,以势能曲线最低点与量子化学从头计算的最小值相重合的拟合原则,拟合出原子间相互作用对势。并尝试用原子间相互作用对势研究铁团簇(奥氏体、铁素体和马氏体)的原子平均结合能和最近平衡原子间距。计算结果表明,这种近似方法对理解金属晶体的相变和许多性能可以提供证据。如此推断,可以计算Fe-Cr-Mn-C-B系复杂合金的奥氏体的能量变化,并为解释相变的趋势提供参考。
关键词: 原子间相互作用势 量子化学从头计算 拟合对势 铁团簇
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Study on The semi-empirical interatomic pair potential for The Iron Clusters
Abstract:The action energy of different distance of the double atoms was calculated by quantum chemistry ab initio calculation method, and the interatomic pair potential should coincide by fit principle of the lowest point of the fitted curve of potential energy with the minimal value calculated of quantum chemistry ab initio calculation. The atomic average binding energy and balance interatomic distance of iron clusters (for austenite,ferrite and martensite) were calculated by the interatomic pair potential. The results show that this approximate method can provide an attestation to explain the phase transformation and the many characteristic of metal crystal. Therefore, it is concluded that the energy change of the alloyed austenite with multi- elements for Fe-Cr-Mn-C-B system will calculate, and it provides the reference for phase transformation direction.
Keywords: Interatomic potential Quantum chemistry ab initio calculation Fitted pair potential Iron cluster
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