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

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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  • Xiulin Ruan (2020), "ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I," https://nanohub.org/resources/31653.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

Tags

  1. density functional theory (DFT)
  2. first principles
  3. interatomic potentials
  4. materials science
  5. thermal transport
ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I
  • Lecture 5.5: Development of Empirical Interatomic Potentials using DFT 1. Lecture 5.5: Development of Em… 0
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  • Topics and Readings 2. Topics and Readings 37.070403737070407
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  • Availability of Interatomic Potentials 3. Availability of Interatomic Po… 74.441107774441107
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  • Basics of Potential Development 4. Basics of Potential Developmen… 208.44177510844179
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  • Limitation of the Conventional Method 5. Limitation of the Conventional… 430.76409743076414
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  • Total Energy in DFT Calculation 6. Total Energy in DFT Calculatio… 585.55221888555229
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  • Total Energy in Lattice Dynamics Calculation 7. Total Energy in Lattice Dynami… 670.13680347013678
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  • First Step : Select Potential Forms 8. First Step : Select Potential … 848.58191524858194
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  • Fitting Technique and Weighting Factor 9. Fitting Technique and Weightin… 920.95428762095435
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  • Conventional Fitting Methodology 10. Conventional Fitting Methodolo… 1107.5075075075076
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  • Potential Energy Surface 11. Potential Energy Surface 1195.8291624958292
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