ME 697R Lecture 7.2: Multiscale Multiphysics Simulations - Thermoelectric Transport in PbTe

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 7.2: Multiscale Multiphysics Simulations - Thermoelectric Transport in PbTe," https://nanohub.org/resources/31763.

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

ME 697R Lecture 7.2: Multiscale Multiphysics Simulations - Thermoelectric Transport in PbTe
  • Lecture 7.2: Thermoelectric Transport in PbTe 1. Lecture 7.2: Thermoelectric Tr… 0
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  • Thermoelectrics 2. Thermoelectrics 60.493827160493829
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  • Thermoelectrics and PbTe 3. Thermoelectrics and PbTe 255.25525525525526
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  • Diagram of Algorithm for PbTe 4. Diagram of Algorithm for PbTe 509.44277610944278
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  • Lattice Structure 5. Lattice Structure 681.41474808141481
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  • Electronic Structure Calculations 6. Electronic Structure Calculati… 757.52419085752422
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  • Lattice Constant Optimization 7. Lattice Constant Optimization 923.45679012345681
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  • Band Structure 8. Band Structure 1017.4841508174842
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  • Electrical Conductivity 9. Electrical Conductivity 1269.3026359693026
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  • Electronic Thermal Conductivity 10. Electronic Thermal Conductivit… 1382.4157490824159
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  • Calculated Transport Coefficients for PbTe 11. Calculated Transport Coefficie… 1450.850850850851
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  • Thermal Conductivity Prediction 12. Thermal Conductivity Predictio… 1500.0667334000668
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  • Energy Surface Calculations 13. Energy Surface Calculations 1569.6363029696363
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  • GULP Input File 14. GULP Input File 1669.4361027694363
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  • GULP Output File 15. GULP Output File 1696.4964964964965
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  • Fitted Parameters 16. Fitted Parameters 1722.9896563229897
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  • Back Checking the Properties 17. Back Checking the Properties 1745.8458458458458
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  • Comparison to Experiments 18. Comparison to Experiments 1763.596930263597
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  • Molecular Dynamics Simulation Setup 19. Molecular Dynamics Simulation … 1803.9706373039708
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  • Equilibrium (Green-Kubo) Method 20. Equilibrium (Green-Kubo) Metho… 1956.0560560560561
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  • Thermal Conductivity 21. Thermal Conductivity 2032.4991658324993
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  • Figure of Merit Results 22. Figure of Merit Results 2071.8051384718051
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