[20a-234B-1~10] 22.1 Joint Session M "Phonon Engineering"

△ [20a-234B-4] Evaluation of Thermal Conductivity for Polymer Crystals : Ab initio Study

〇Keishu Uchimura¹, Tom Ichibha², Ryo Maezono², Kenta Hongo^3,4,5 (1.Sch Mater Sci JAIST, 2.Sch Info Sci JAIST., 3.RCACI JAIST., 4.NIMS, 5.PRESTO, JST)

Keywords:polymer, Ab initio, Thermal Conductivity

Lattice thermal conductivity (LTC) has been calculated mainly using linear lattice models or molecular dynamics simulations, but their theoretical reliability strongly depends on empirical parameters and choice of force field. With the advent of massively parallel computers, a more systematic and reliable approach to the evaluation of LTC has emerged. However, few works have ever applied this approach to polymer systems, although the LTC of polymers is one of the most important quantities for industrial purpose. We have applied ab initio anharmonic lattice dynamics simulations to both chain and crystal polyethylene and establish that their temperature dependences of LTC agree well with previous experiments. In addition, we found that polyethylene has comparatively long phonon lifetime, which mainly gives good LTC to the polymer by applying this approach to several typical polymers such as polyethylene terephthalate and polyphenylene sulfide.