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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Researchers should cite this work as follows:

  • 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