键能
合金
氧化物
债券定单
金属
相(物质)
材料科学
粘结强度
热力学
化学物理
焓
密度泛函理论
化学
物理化学
计算化学
作者
Szu Chia Chien,Wolfgang Windl
出处
期刊:Journal of The Electrochemical Society
[The Electrochemical Society]
日期:2020-11-01
卷期号:167 (14): 141511-141511
被引量:6
标识
DOI:10.1149/1945-7111/abc6c7
摘要
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.
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