ME 697R Lecture 5.7A: First Principles Method - First Principles Calculations of Thermal Conductivity I

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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  • Xiulin Ruan (2020), "ME 697R Lecture 5.7A: First Principles Method - First Principles Calculations of Thermal Conductivity I," https://nanohub.org/resources/32920.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.7A: First Principles Method - First Principles Calculations of Thermal Conductivity I
  • ME 697R: Computational Methods for Nanoscale Energy Transport Chapter 5: First Principles Method Section 5.7: First principles calculations of thermal conductivity Xiulin Ruan School of Mechanical Engineering Purdue University 1. ME 697R: Computational Methods… 0
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  • Heat Conduction: Broad Band Phonons 2. Heat Conduction: Broad Band Ph… 36.870203536870207
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  • Quantum Theory of Thermal Conductivity 3. Quantum Theory of Thermal Cond… 102.36903570236903
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  • Harmonic and Anharmonic Lattice Dynamics 4. Harmonic and Anharmonic Lattic… 275.5422088755422
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  • Calculate Phonon Dispersion ( 𝜔 𝜆 ) 5. Calculate Phonon Dispersion ( … 581.78178178178177
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  • Three-phonon and Four-phonon Scattering 6. Three-phonon and Four-phonon S… 635.669002335669
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  • Calculate the Anharmonic Force Constants 7. Calculate the Anharmonic Force… 764.99833166499832
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  • Quantum Theory of Three-phonon Scattering 8. Quantum Theory of Three-phonon… 893.22655989322664
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  • First Principles Calculations of Scattering Rates 9. First Principles Calculations … 1083.8505171838506
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  • First Principles Predictions of Thermal Conductivity 10. First Principles Predictions o… 1217.8511845178512
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  • Prediction of 3-phonon Scattering and Thermal Conductivity 11. Prediction of 3-phonon Scatter… 1271.4714714714714
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  • Explosive growth of research in this area… 12. Explosive growth of research i… 1350.3837170503837
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  • A persistent question 13. A persistent question 1400.0667334000668
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  • Assumption of four-phonon scattering in early years 14. Assumption of four-phonon scat… 1441.4748081414748
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  • Debate… 15. Debate… 1555.6890223556891
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  • Raman linewidth at high temperature 16. Raman linewidth at high temper… 1599.2325658992327
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  • Over-prediction of silicon k at high T 17. Over-prediction of silicon k a… 1698.2982982982983
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  • Over-prediction of k of BAs at room T 18. Over-prediction of k of BAs at… 1823.18985652319
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