ME 697R Lecture 5.5B: First Principles Method - Development of Empirical Interatomic Potentials using DFT II

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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Researchers should cite this work as follows:

  • Xiulin Ruan (2019), "ME 697R Lecture 5.5B: First Principles Method - Development of Empirical Interatomic Potentials using DFT II," https://nanohub.org/resources/31654.

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2004, Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.5B: First Principles Method - Development of Empirical Interatomic Potentials using DFT II
  • Lecture 5.5: Development of Empirical Interatomic Potentials using DFT 1. Lecture 5.5: Development of Em… 0
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  • Potential Energy Surface 2. Potential Energy Surface 28.995662328995664
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  • Fitting to ab initio Calculations 3. Fitting to ab initio Calculati… 106.87354020687354
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  • Configurations and Their Weighting Factors 4. Configurations and Their Weigh… 255.92258925592259
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  • Benefits of Fitting to ab-initio Calculations 5. Benefits of Fitting to ab-init… 400.26693360026695
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  • Validate the empirical potentials 6. Validate the empirical potenti… 582.4157490824158
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  • Example: Silica 7. Example: Silica 645.47881214547886
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  • Example: Potential Fitting on PbTe 8. Example: Potential Fitting on … 844.21087754421092
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  • Select the Potential Form 9. Select the Potential Form 982.64931598264934
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  • Energy Surface Calculations 10. Energy Surface Calculations 1157.9579579579581
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  • GULP Input File 11. GULP Input File 1413.646980313647
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  • GULP Output File 12. GULP Output File 1598.0647313980649
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  • Back Checking the Properties 13. Back Checking the Properties 1702.002002002002
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  • Predicted Properties 14. Predicted Properties 1745.1785118451785
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  • Thermal Conductivity Prediction 15. Thermal Conductivity Predictio… 1816.0827494160828
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