Thermodynamic Calculations of Materials Processes

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pp. 175-239
Author(s):  
Long-Qing Chen
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Vol 99 (1) ◽  
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Jake W. Mcmurray ◽  
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scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
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Vol 11 (38) ◽  
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Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
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Phase Diagram ◽  
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First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
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The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

A computational interface for thermodynamic calculations software MTDATA

Calphad ◽  
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pp. 129-134 ◽  
Author(s):  
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Hans-Jürgen Christ ◽  
Debashis Mukherji ◽  
Joachim Rösler
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Vol 48 (1) ◽  
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Author(s):  
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In-Ho Jung ◽  
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scholarly journals Interval analysis for thermodynamic calculations in process design: a novel and completely reliable approach

1999 ◽  
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pp. 607-615 ◽  
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Robert W Maier ◽  
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