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Comparison and validation of the lattice thermal conductivity formulas used in equilibrium molecular dynamics simulations for binary systems
https://repo.qst.go.jp/records/80052
https://repo.qst.go.jp/records/80052eb273d68-3f8f-474e-bd15-6b9e6ea68fbf
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-06-10 | |||||
| タイトル | ||||||
| タイトル | Comparison and validation of the lattice thermal conductivity formulas used in equilibrium molecular dynamics simulations for binary systems | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Ryu, Jinho
× Ryu, Jinho× Oda, Takuji× Tanigawa, Hisashi× Tanigawa, Hisashi |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The Green-Kubo relations have been widely utilized in equilibrium molecular dynamics (MD) simulations to evaluate the lattice thermal conductivity (TC) of condensed matter. In previous studies, however, three different formulas have been used to calculate the TC. In the present study, focusing on binary systems, we investigate differences among the three TC formulas to evaluate the appropriateness of each formula and estimate possible errors. First, by using theoretical means, the differences are explicitly expressed in terms of material properties such as the Maxwell-Stefan (MS) diffusion coefficient, the partial specific enthalpy, and the reduced heat of transport. Subsequently, MD simulations are conducted to quantify the differences over wide temperature ranges in Li2O and TiO2 model systems including crystal, amorphous and liquid phases. The results show that although the three TC formulas give virtually identical results at low temperatures, one TC formula may cause significant errors at high temperatures when the MS diffusion coefficient reaches approximately 10−6–10−7 cm2/s. These large diffusion coefficients usually occur in liquid phases, often occur in amorphous and super-ionic crystal phases, and may occur in defective systems. Finally, a simple equation to roughly estimate the error in this TC formula is derived. | |||||
| 書誌情報 |
Computational Materials Science 巻 178, 発行日 2020-06 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0927-0256 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.commatsci.2020.109615 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.sciencedirect.com/science/article/abs/pii/S0927025620301063 | |||||
