journal article·2022-04

Towards modeling thermoelectric properties of anisotropic polycrystalline materials

Dharma Basaula, Mohamad Daeipour, Lukasz Kuna, John Mangeri, Boris Feygelson, Serge Nakhmanson

Acta Materialia· Volume 228
Publisher page

Abstract

We report on the development of a finite element method based computational framework for evaluating thermoelectric properties of polycrystalline nanostructured materials and composites at mesoscale. This effort was advanced by formulation, testing and (if possible) validation of thermoelectric ‘benchmark problems,’ that progressed from simple to more advanced cases. The following benchmark problems were investigated: (a) effective Seebeck effect in a thermocouple, (b) Peltier heating and cooling at a single interface between two materials with different Seebeck coefficients, (c) coupled heat and electrical current transport through an anisotropic polycrystalline material. Excellent agreement with prior experimental or computational results was observed for the cases (a) and (b). The developed framework establishes the capabilities necessary to elucidate the workings of thermoelectric effects at the mesoscale level and could provide new opportunities for improvement of operational efficiency of nanoengineered thermoelectric materials and composites.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Advanced Thermoelectric Materials and Devices · Thermal properties of materials · Thermal Expansion and Ionic Conductivity

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (67)

Show source-provided references
1. Nye · 1985
2. High performance thermoelectric materials: progress and their applications10.1002/aenm.201701797 ↗
3. Flexible thermoelectric materials and device optimization for wearable energy harvesting10.1039/C5TC01644D ↗
4. Organic thermoelectric materials for energy harvesting and temperature control10.1038/natrevmats.2016.50 ↗
5. Thermoelectric materials and applications for energy harvesting power generation10.1080/14686996.2018.1530938 ↗
6. A review on developments of thermoelectric refrigeration and air conditioning systems: a novel potential green refrigeration and air conditioning technology
7. Thermoelectric cooling materials10.1038/s41563-020-00852-w ↗
8. Properties of thin film thermoelectric materials: application to sensors using the seebeck effect10.1016/0921-5107(92)90149-4 ↗
9. Thermoelectric materials for space applications10.1007/s12567-021-00351-x ↗
10. Progress and perspective: soft thermoelectric materials for wearable and internet-of-things applications10.1002/aelm.201800823 ↗
11. Thin-film thermoelectric devices with high room-temperature figures of merit10.1038/35098012 ↗
12. High-thermoelectric performance of nanostructured bismuth antimony telluride bulk alloys10.1126/science.1156446 ↗
13. Nanostructured thermoelectric materials10.1007/s11664-005-0083-8 ↗
14. The search for mechanically stable PbTe based thermoelectric materials10.1063/1.2963359 ↗
15. Thermoelectric materials for space and automotive power generation10.1557/mrs2006.49 ↗
16. A first-principles study of the effects of electron–phonon coupling on the thermoelectric properties: a case study of the SIGe compound10.1039/C8TA01806E ↗
17. New directions for low-dimensional thermoelectric materials10.1002/adma.200600527 ↗
18. Nanostructured thermoelectrics: big efficiency gains from small features10.1002/adma.201000839 ↗
19. Nanostructured thermoelectrics: the new paradigm?10.1021/cm902195j ↗
20. Thermoelectric properties of Bi2Sr2Co2Ox polycrystalline materials10.1063/1.126354 ↗
21. Experimental studies on anisotropic thermoelectric properties and structures of n-type bi2te2.7se0.310.1021/nl101156v ↗
22. Combined effect of nanoscale grain size and porosity on lattice thermal conductivity of bismuth-telluride-based bulk alloys10.1063/1.4759326 ↗
23. Studies on thermoelectric figure of merit of Na-doped p-type polycrystalline SnSe10.1039/C5TA08847J ↗
24. Thermoelectric response from grain boundaries and lattice distortions in crystalline gold devices10.1073/pnas.2002284117 ↗
25. Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal10.1038/s41563-021-01064-6 ↗
26. Enhanced thermoelectric properties of polycrystalline Bi2Te3 core fibers with preferentially oriented nanosheets10.1063/1.5018621 ↗
27. Unexpected size effect in the thermopower of thin-film stripes10.1063/1.3653824 ↗
28. Highly oriented crystal growth of nanocrystalline bismuth telluride thin films with anisotropic thermoelectric properties using two-step treatment10.1016/j.jallcom.2016.12.284 ↗
29. Effect of grain size and film thickness on the thermoelectric properties of flexible sb2te3 thin films10.1155/2019/6954918 ↗
30. Determining absolute seebeck coefficients from relative thermopower measurements of thin films and nanostructures10.1063/1.5143447 ↗
31. Transport coefficients from first-principles calculations10.1103/PhysRevB.68.125210 ↗
32. Boltztrap. a code for calculating band-structure dependent quantities10.1016/j.cpc.2006.03.007 ↗
33. Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride10.1103/PhysRevB.77.125209 ↗
34. Experimental and first-principles study of the electronic transport properties of strained bi2te3 thin films on a flexible substrate10.1063/1.4963875 ↗
35. N.S. Fedorova, A. Cepellotti, B. Kozinsky, Anomalous thermoelectric transport phenomena from interband electron-phonon scattering, 2021. arXiv preprint: 2103.06558.10.1002/adfm.202111354 ↗
36. 3d, non–linear coupled, finite element model of thermoelectricity
37. Finite element analysis of nonlinear fully coupled thermoelectric materials10.1007/s00466-006-0080-7 ↗
38. Numerical simulation on thermoelectric and mechanical performance of annular thermoelectric generator10.1016/j.energy.2018.02.124 ↗
39. Numerical simulation of a concentrating photovoltaic-thermal solar system combined with thermoelectric modules by coupling finite volume and monte carlo ray-tracing methods10.1016/j.enconman.2018.07.034 ↗
40. The middle way10.1073/pnas.97.1.32 ↗
41. Opportunities for mesoscale science10.1557/mrs.2012.274 ↗
42. Progress in mesoscale science10.1557/mrs.2015.265 ↗
43. Irreversible thermodynamics of thermoelectric effects in inhomogeneous, anisotropic media10.1103/PhysRev.92.877 ↗
44. Mesoscale modeling of polycrystalline light transmission10.1016/j.actamat.2019.06.001 ↗
45. Mesoscale modeling of light transmission modulation in ceramics10.1016/j.actamat.2020.03.040 ↗
46. Anisotropic transport properties of tungsten disulfide10.1016/j.scriptamat.2015.11.028 ↗
47. A setup to measure the seebeck coefficient and electrical conductivity of anisotropic thin-films on a single sample10.1063/5.0021715 ↗
48. Commentary: the materials project: a materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
49. An ab initio electronic transport database for inorganic materials10.1038/sdata.2017.85 ↗
50. Ferret, Ferret is a module for the MOOSE software package and instructions to obtain it are at https://mangerij.github.io/ferret/.
51. The open-source, MOOSE project is developed by Idaho National Laboratory and is available at http://mooseframework.org/.
52. MOOSE: A parallel computational framework for coupled systems of nonlinear equations10.1016/j.nucengdes.2009.05.021 ↗
53. MOOSE: Enabling massively parallel multiphysics simulation10.1016/j.softx.2020.100430 ↗
54. Coreform Cubit, (Version 2021.1) [Computer software]. Orem, UT: Coreform LLC. Retrieved from http://coreform.com.
55. Large-scale 3D random polycrystals for the finite element method: generation, meshing and remeshing10.1016/j.cma.2011.01.002 ↗
56. A novel pole figure inversion method: specification of the MTEX algorithm10.1107/S0021889808030112 ↗
57. Bunge · 1983
58. Interfacial thermal resistance in nanocrystalline yttria-stabilized zirconia10.1016/S1359-6454(02)00057-5 ↗
59. A new model for the effective thermal conductivity of polycrystalline solids
60. NIST_ITS_90, tables are thermocouple standards developed by NIST; https://srdata.nist.gov/its90/main/.
61. An experimental setup for the simultaneous measurement of thermoelectric power of two samples from 77 k to 500 k10.1063/1.4891631 ↗
62. Omega, thermocouple specifications sheet; available from https://web.archive.org/web/20170724022707/.
63. Measurement of b versus h of alumel from 25 to 180∘c10.1063/1.323530 ↗
64. Effect of grain size on thermoelectric properties of n-type nanocrystalline bismuth-telluride based thin films10.1063/1.2990774 ↗
65. Synthesis, processing, and thermoelectric properties of bulk nanostructured bismuth telluride (bi2te3)10.1039/C1JM13880D ↗
66. Influence of annealing on thermoelectric properties of bismuth telluride films grown via radio frequency magnetron sputtering10.1016/j.tsf.2009.01.015 ↗
67. NIST, Center for Theoretical and Computational Materials Science develops and maintains the list of standard micromagnetic modeling problems: https://www.ctcms.nist.gov/~rdm/mumag.org.