Bond Synergy Model for Bond Energies in Alloy Oxides
Bond Synergy Model for Bond Energies in Alloy Oxides
复制标题
合金氧化物中键能的键协同模型
DOI：
10.1149/1945-7111/abc6c7
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
W. Windl
中科院分区：
文献类型：
--
作者：
Szu;W. Windl
在这项工作中，我们介绍了一个金属氧化物的键能模型的基础上纯相键能和键的协同因素，描述了合金化的阳离子和氧之间的键能的影响，一个重要的数量来了解钝化膜的形成和稳定性的合金氧化物。该模型是参数化的二元阳离子合金氧化物使用密度泛函理论能量，并被证明是直接转移到多组分合金氧化物。我们参数化的合金氧化物能量与金属阳离子，形成耐腐蚀合金的基础，包括铁，镍，铬，钼，锰，钨，钴，钌的模型。我们发现，等电子溶质可以量化氧化物中的纯相键能，并且与常见经验相比，计算出的键能值给出了合理的结果，包括Cr在Fe-Ni-Cr合金中作为钝化层形成剂的作用。腐蚀应用。此外，键的协同作用的因素给洞察到的相互加强和削弱合金化的阳离子-氧键的影响，可以与混合焓和电荷中性的限制。我们演示了如何电荷中性可以识别和实现的氧化态，不同的阳离子假设取决于合金成分和缺陷的存在。
In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-phase bond energies and bond synergy factors that describe the effect of alloying on the bond energy between cations and oxygen, an important quantity to understand formation and stability of passive films. This model is parameterized for binary cation-alloy oxides using density-functional theory energies and is shown to be directly transferable to multi-component alloy oxides. We parameterized the model for alloy oxide energies with metal cations that form the basis of corrosion resistant alloys, including Fe, Ni, Cr, Mo, Mn, W, Co, and Ru. We find that isoelectronic solutes allow quantification of pure-phase bond energies in oxides and that the calculated bond energy values give sensible results compared to common experience, including the role of Cr as the passive-layer former in Fe-Ni-Cr alloys for corrosion applications. Additionally, the bond synergy factors give insights into the mutual strengthening and weakening effects of alloying on cation-oxygen bonds and can be related to enthalpy of mixing and charge neutrality constraints. We demonstrate how charge neutrality can be identified and achieved by the oxidation states that the different cations assume depending on alloy composition and the presence of defects.
影响因子：
15
作者：
Morrow, Ryan;Mishra, Rohan;Woodward, Patrick M.
通讯作者：
Woodward, Patrick M.