It has been well known that various kinds of lattice defects are ubiquitous in real materials and they govern mechanical properties of materials based on pioneering studies. While removal of detrimental influence by lattice defects has been one of the principal aim of recent studies [1-2], it is reported that further exploitations of those lattice defects for other functional properties is possible, where lattice defects play yet another role or more to control or even create resultant materials properties [3-6].
Aiming at modifying or even creating new properties that single crystals cannot acquire, we have carried out modeling of lattice defects for atomistic simulations including molecular dynamics and ab initio calculations [7-12]. Then, we identify the origin of the resultant thermal transport properties, thereby exploiting lattice defects for advanced materials [13-15] in the framework of “crystal defect cores” [16].
In this presentation, findings upon modeling of lattice defects, resultant transport properties and underlying mechanisms behind the properties will be discussed.

References:
[1] S.F. Chichibu, et al., Nat. Mater. 5 (2006) 810–816.
[2] Z. Chen, et al., Nat. Commun. 8 (2017) 14101.
[3] Y. Takashima, et al., Nat. Commun. 2 (2011) 168.
[4] A. Nakamura, KM, et al., Nat. Mater. 2 (2003) 453–456.
[5] Y. Oshima, AN, KM, Science. 360 (2018) 772–774.
[6] K. Matsunaga, TY, AN, et al., Acta Mater. 195 (2020) 645–653.
[7] T. Oyama, MY, KM, et al., Phys. Rev. B, 71 (2005) 224105.
[8] M. Yoshiya and T. Oyama, J. Mater. Sci., 46 [12] (2011) 4176-4190.
[9] B. Feng, et al., Nat. Commun., 7 (2016) 11079.
[10] T. Yokoi and M. Yoshiya, Physica B, Condensed Matter, 532 (2018) 2-8.
[11] T. Yokoi, AN, KM, Phys. Rev. Mater., 4 (2020) 014605.
[12] T. Yokoi, AN, KM, et al., Phys. Chem. Chem. Phys., 23 (2021) 10118.
[13] S. Fujii, MY, et al., Sci. Rep., 8 (2018) 11152.
[14] S. Fujii, TY, MY, Acta Mater., 171 (2019) 154-162.
[15] W. Sekimoto, SF, MY, Scr. Mater., 202 (2021) 113991.
[16] https://www.core.mp.pse.nagoya-u.ac.jp/en/

Modeling of Lattice Defects and Resultant Thermal Transport Properties of Materials

**Session Chair: **Hua Li

SYM N - Modelling & Simulation, Topological Materials

technical paper

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Modeling of Lattice Defects and Resultant Thermal Transport Properties of Materials

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