Computational Materials Design

Kaufman, Larry

doi:10.1007/s11669-009-9563-5

Cited by 11 publications

(4 citation statements)

References 17 publications

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“…In Fig. 2 [16][17][18][19][20][21][22][23][24][25][26][27] and would coexist as a mixture. In the calculation, the stable region of NiO and Ni(OH) 2 always coincide with each other, which is due to the closeness between the free energy of reactions that produce NiO and Ni(OH) 2 at room temperature 38 .…”

Section: E-ph Diagram With Stoichiometric Oxidesmentioning

confidence: 99%

“…This significantly increases the capability for the analysis of complex systems, such as in the case of aqueous corrosion of commercial alloys 20,21 . Such approaches have been adopted to analyze the aqueous corrosion of stainless steels [20][21][22][23][24] , SAM40 amorphous steel coatings 25,26 , Nibased superalloys 1,27 , and multi-principal element alloys (MPEAs, or high entropy alloys, HEAs) 28,29 .…”

Section: Introductionmentioning

confidence: 99%

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Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys

et al. 2020

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The potential-pH diagram, a graphical representation of the thermodynamically predominant reaction products in aqueous corrosion, is originally proposed for the corrosion of pure metals. The original approach only leads to stoichiometric oxides and hydroxides as the oxidation products. However, numerous experiments show that non-stoichiometric oxide scales are prevalent in the aqueous corrosion of alloys. In the present study, a room temperature potential-pH diagram considering oxide solid solutions, as a generalization of the traditional potential-pH diagram with stoichiometric oxides, is constructed for an FCC single-phase multi-principal element alloy (MPEA) based on the CALculation of PHAse Diagram method. The predominant reaction products, the ions in aqueous solution, and the cation distribution in oxides are predicted. The oxide solid solution is stabilized by the mixing free energy (or mixing entropy) and the stabilizing effect becomes more significant as the temperature increases. Consequently, solid solution oxides are stable in large regions of the potential-pH diagram and the mixing free energy mostly affects the equilibrium composition of the stable oxides, while the shape of stable regions for oxides is mostly determined by the structure of the stable oxides. Agreements are found for Ni2+, Fe2+, and Mn2+ between the atomic emission spectroelectrochemistry measurements and thermodynamic calculations, while deviations exist for Cr3+ and Co2+ possibly due to surface complexation with species such as Cl− and the oxide dissolution. By incorporating the solution models of oxides, the current work presents a general and more accurate way to analyze the reaction products during aqueous corrosion of MPEAs.

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Section: E-ph Diagram With Stoichiometric Oxidesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys

et al. 2020

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“…状的MgO纳米结构 [15] 、层错周期分隔的ZnS/ZnO异质结构 [16] 、用阶段脉冲电沉积技术制备的Bi/Sb超晶格纳米线 [17] [23] 回忆说, 师昌绪学长启发了他将热力学、物理性质与形核理论结合起来建立新的理论框架.…”

Section: 张立德发明的制造纳米复合材料的方法诸如花unclassified

Strategies of materials development and manufacturing and their effects for Chinese high-tech industries

Jin

Cai

et al. 2016

Sci. Sin.-Tech.

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“…The CALPHAD (Calculation of Phase Diagrams) approach is a powerful materials genome tool [1][2][3][4] to predict phase diagrams, phase equilibria, and phase transformations, which are critical for materials design and processing optimization. Although the CALPHAD methodology has been developed for several decades with many commercial software and databases available, the potential of applications can be extended further if the database and thermodynamic models describing materials thermodynamics are highly accurate.…”

Section: Introductionmentioning

confidence: 99%

Fundamental Issues Identified for Thermodynamic Description of Molten Salt Systems

Liu

2022

J. Phase Equilib. Diffus.

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Thermodynamic modeling of the molten salt systems is critical in the design of advanced nuclear power plants, materials recycling, and many other important clean energy applications. As one of the most capable computational thermodynamic approaches, the CALPHAD (Calculation of Phase Diagrams) method has been widely used for multicomponent thermodynamic database development and further support more physics-based modeling. Although considerable CALPHAD modeling efforts for molten salt systems have been made, we found that no evaluation has been performed regarding the unary thermodynamic models for the molten salt systems despite the fact that more than one pure substance database is available for the CALPHAD modeling. Therefore, the thermodynamic descriptions of the pure salts should be critically evaluated to ensure a high-fidelity molten salt thermodynamic database. In this work, we comprehensively analyzed some selected molten salts using different available thermodynamic descriptions from two databases as an example. One is the SSUB database released by the SGTE (Scientific Group Thermodata Europe), and the other is the FactPS database from the FactSage. The significant discrepancies observed in the thermodynamic description between the existing CALPHAD pure substance databases and experiments call for an urgent effort to improve.

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Computational Materials Design

Cited by 11 publications

References 17 publications

Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys

Potential-pH diagrams considering complex oxide solution phases for understanding aqueous corrosion of multi-principal element alloys

Strategies of materials development and manufacturing and their effects for Chinese high-tech industries

Fundamental Issues Identified for Thermodynamic Description of Molten Salt Systems

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