Materials simulation enable to obtain the properties of unknown materials
without experimental analysis.
Most of the energy used is converted to heat and exhausted. If we can reuse this energy, we can save a lot of resources in terms of cost.
Thermoelectric materials is materials convert heat to electric energy, and have been studied by many researchers during several decades.
Specifically, the performance of these materials is determined by the relation between thermal conductivity and electrical conductivity. In addition, understanding the structural stability is essential to maintain the performance of these materials.
Therefore, various studies have been performed to clarify the relationship between thermal conductivity, electrical conductivity and performance change, and to optimize the performance of thermoelectric materials.
In present, since a lot of data have been obtained by many experiments, the studies on developing new thermoelectric materials using machine learning techniques are ongoing.
Nevertheless, the materials simulation is very important because it can analyze the information of materials at various angles.
In practice, the thermal conductivity and electrical conductivity are determined by the movement of electrons, phonons and magnons, and by the interactions among electrons, phonons and magnons. In addition, the interactions among electrons, phonons and magnons are changed by the change of a crystal structure such as 1-D, 2-D, 3-D, doping, formation of defects and formation of composite.
Until now, materials simulations that enable to analyze these phenomena in diverse aspects are the first-principles calculation and the molecular dynamics.
These simulations can estimate the electronic band structure, electronic density of state, phonon dispersion, structural stability and conductivity by changing crystal structures.
Consequently, using these simulations, the trend of Seebeck coefficient, the index that means the performance of thermoelectric materials, can be evaluated at various angles.
Thermoelectric materials Web-Bigdata & ML Platform: http://thermoelectrics.citrination.com
Zhou, Wu-Xing, and Ke-Qiu Chen. 2014. “Enhancement of Thermoelectric Performance by Reducing Phonon Thermal Conductance in Multiple Core-Shell Nanowires.” Scientific Reports 4(1): 7150.
Gorai, Prashun, Vladan Stevanović, and Eric S Toberer. 2017. “Computationally Guided Discovery of Thermoelectric Materials.” Nature Reviews Materials 2(9): 17053.
Back, Song Yi et al. 2018. “Enhancement of Thermoelectric Properties by Lattice Softening and Energy Band Gap Control in Te-Deficient InTe 1- δ.” AIP Advances 8(11).
Young-Kwang Kim, Ph.d.
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