Mechanism of amorphous-like thermal conductivity in binary oxide Yb<sub>3</sub>TaO<sub>7</sub>

Wang Xue-Zhi; Tang Yu-Ting; Che Jun-Wei; Linghu Jia-Jun; Hou Zhao-Yang

doi:10.7498/aps.72.20221581

Abstract

The materials with low thermal conductivity (κ) are both fundamentally interesting and technologically important in applications relevant to thermal energy conversion and thermal management, such as thermoelectric conversion devices, thermal barrier coatings, and thermal storage. Therefore, understanding the physical mechanisms of glass-like heat conduction in crystalline materials is essential for the development and design of low-κ materials. In this work, the microscopic phonon mechanism of glass-like low κ in binary simple crystal Yb₃TaO₇ with fluorite structure is investigated by using the equilibrium molecular dynamics, phonon spectral energy density, and lattice dynamics. Meanwhile, the weberite-structured Yb₃TaO₇ is also mentioned for comparison. The calculated κ indicates that fluorite Yb₃TaO₇ has a glass-like low κ while weberite Yb₃TaO₇ has a crystal κ. Such a low κ in fluorite Yb₃TaO₇ is mainly due to the large difference in interatomic force between O-Yb and O-Ta. This different atomic bonding can significantly soften the phonon mode and thus limit phonon transport. To further describe the microscopic phonon thermal conduction, the single-channel model based on the phonon gas model is first used to calculate the total κ. However, the single-channel model significantly underestimates the κ, suggesting the presence of non-normal phonons in Yb₃TaO₇. Based on this, vibrational mode decomposition is conducted throughout the entire phonon spectrum of fluorite- and weberite-type Yb₃TaO₇. It is found that most modes in fluorite Yb₃TaO₇ fall in the Ioffe–Regel regime and exhibit a strongly diffusive nature. Such diffusive modes cannot be described by the phonon gas model. Based on the decomposed phonon modes, the dual-channel model involving diffusive mode and propagating mode is used to describe the phonon thermal conduction, by which the obtained results accord well with the experimental values. The vast majority (> 90%) of heat in fluorite Yb₃TaO₇ is found to be transported by diffusive modes rather than propagating modes. Consequently, the κ of fluorite Yb₃TaO₇ increases with temperature rising, exhibiting a unique glass-like nature. In particular, contrary to conventional wisdom, the optical phonon mode in fluorite Yb₃TaO₇ plays a significant or even decisive role in thermal conduction, which could serve as a new physical factor to adjust κ in solid materials. Overall, the new understanding of the link between chemical bonding and glass-like κ can contribute to the development and design of low-κ materials.

Keywords:

Authors and contacts

1.
Department of Applied Physics, School of Science, Chang’an University, Xi’an 710064, China
2.
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, College of Mechanical and Vehicle Engineering, Hunan University, Changsha 410082, China
3.
MOE Key Lab for Non-equilibrium Synthesis and Modulation Condensed Matter, School of Physics, Xi’an Jiaotong University, Xi’an 710049, China

Corresponding author: Wang Xue-Zhi, xzh_wang@chd.edu.cn

Funds: Projected supported by the National Natural Science Foundation of China (Grant No. 12204063), the Fundamental Research Funds for the Central Universities of China (Grant No. 300102122112), and the Natural Science Basic Research Plan of Shaanxi Province, China (Grant No. 2020JQ-339).

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References

[1]	Padture N P, Gell M, Jordan E H 2002 Science 296 280 Google Scholar
[2]	Wu J, Wei X, Padture N P, Klemens P G, Gell M, Garcia E, Miranzo P, Osendi M I 2003 Chem. Inform. 34 3031
[3]	Schelling P K, Phillpot S R 2001 J. Am. Ceram. Soc. 84 2997 Google Scholar
[4]	Zhu J, Meng X, Zhang P, Li Z, Xu J, Reece M J, Gao F 2021 J. Eur. Ceram. Soc. 41 2861 Google Scholar
[5]	Chevalier J, Gremillard L, Virkar A V, Clarke D R 2009 J. Am. Ceram. Soc. 92 1901 Google Scholar
[6]	Anupam A, Kottada R S, Kashyap S, Meghwal A, Murty B S, Berndt C C, Ang A S M 2020 Appl. Surf. Sci. 505 144117 Google Scholar
[7]	李世彬, 吴志明, 袁凯, 廖乃镘, 李伟, 蒋亚东 2008 物理学报 57 3126 Google Scholar Li S B, Wu Z M, Yuan K, Liao N M, Li W, Jiang Y D 2008 Acta Phys. Sin. 57 3126 Google Scholar
[8]	King G, Thompson C M, Greedanb J E, Llobet A 2013 J. Mater. Chem. A. 1 10487 Google Scholar
[9]	Chen L, Hu M, Wu F, Song P, Feng J 2019 J. Alloys Compd. 788 1231 Google Scholar
[10]	Schlichting K W, Padture N P, Klemens P G 2001 J. Mater. Sci. 36 3003 Google Scholar
[11]	Zarichnyak Y P, Ramazanova A E, Emirov S N 2013 Phys. Solid State 55 2436 Google Scholar
[12]	Stanek C R, Minervini L, Grimes R W 2002 J. Am. Ceram. Soc. 85 2792 Google Scholar
[13]	Tealdi C, Islam M S, Malavasi L, Flor G 2004 J. Solid State Chem. 177 4359 Google Scholar
[14]	张智奇, 钱胜, 王瑞金, 朱泽飞 2019 物理学报 68 054401 Google Scholar Zhang Z Q, Qian S, W R J, Zhu Z F 2019 Acta Phys. Sin. 68 054401 Google Scholar
[15]	Thomas J A, Turney J E, Iutzi R M, Amon C H, McGaughey A J 2010 Phys. Rev. B 81 081411 Google Scholar
[16]	Turney J E, Landry E S, McGaughey A J H, Amon C H 2009 Phys. Rev. B 79 064301 Google Scholar
[17]	Su R, Yuan Z, Wang J, Zhang Z 2015 Phys. Rev. E 91 012136 Google Scholar
[18]	Su R X, Yuan Z Q, Wang J, Zheng Z G 2016 Front. Phys. 11 114401 Google Scholar
[19]	郑翠红, 杨剑, 谢国锋, 周五星, 欧阳滔 2022 物理学报 71 056101 Google Scholar Zheng C H, Yang J, Xie G F, Zhou W X, Ouyang T 2022 Acta Phys. Sin. 71 056101 Google Scholar
[20]	Lee C H, Gan C K 2017 Phys. Rev. B 96 035105 Google Scholar
[21]	Lü W, Henry A 2016 Sci. Rep. 6 35720 Google Scholar
[22]	Yang B, Chen G 2003 Phys. Rev. B 67 195311 Google Scholar
[23]	Dechaumphai E, Chen R 2012 J. Appl. Phys. 111 073508 Google Scholar
[24]	Luo Y X, Yang X L, Feng T L, Wang J Y, Ruan X L 2020 Nat. Commun. 11 1 Google Scholar
[25]	Kumar G, Vangessel F G, Elton D C, Chung P W 2019 MRS Adv. 4 2191 Google Scholar
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[27]	Beltukov Y M, Kozub V I, Parshin D A 2013 Phys. Rev. B 87 134203 Google Scholar
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Cited By

图 1 Yb₃TaO₇　(a) 萤石结构; (b)冰镁石结构

Figure 1. Yb₃TaO₇: (a) Fluorite-type; (b) weberite-type.

DownLoad: Full-Size Img PowerPoint

图 2 1500 K温度下的热导率计算结果　(a) 归一化热流关联函数随关联时间的变化关系; (b) 热导率随关联时间的变化关系; (c) 不同超胞的热导率; (d) 热导率随温度的变化关系

Figure 2. Calculated thermal conductivity at 1500 K: (a) Normalized HCACF versus correlation time; (2) thermal conductivity versus correlation time; (c) calculated thermal conductivity with different supercell; (d) temperature dependence of thermal conductivity.

DownLoad: Full-Size Img PowerPoint

图 3 在300 K温度下, 萤石Yb₃TaO₇的热输运性质　(a) 模式比热容; (b) 声子寿命; (c)声子群速度

Figure 3. Thermal transport properties of F-Yb₃TaO₇ at 300 K: (a) Mode capacity; (b) phonon lifetime; (c) phonon group velocity.

DownLoad: Full-Size Img PowerPoint

图 4 Yb₃TaO₇的SED计算结果　(a) 萤石; (b) 冰镁石

Figure 4. Calculated SED plots of Yb₃TaO₇: (a) F-type; (b) W-type.

DownLoad: Full-Size Img PowerPoint

图 5 (a) 原子间相互作用力; (b) 一维双原子链的声子色散关系

Figure 5. (a) Calculated interatomic bonding force; (b) phonon dispersion relationship of for a one-dimensional diatomic chain.

DownLoad: Full-Size Img PowerPoint

图 6 Yb₃TaO₇在不同频率区间内的声子极化　(a) 萤石; (b) 冰镁石

Figure 6. Phonon polarization of Yb₃TaO₇ in different frequency domains: (a) F-type; (b) W-type.

DownLoad: Full-Size Img PowerPoint

图 7 (a) 萤石Yb₃TaO₇和(b) 冰镁石Yb₃TaO₇的总参与率; (c) 萤石Yb₃TaO₇和(d) 冰镁石Yb₃TaO₇中各元素的参与率

Figure 7. Total phonon participation ratio of (a) F-Yb₃TaO₇ and (b) W-Yb₃TaO₇; atomic phonon participation ratio of (c) F-Yb₃TaO₇ and (d) W-Yb₃TaO₇.

DownLoad: Full-Size Img PowerPoint

图 8 Yb₃TaO₇的声子平均自由程　(a) 萤石, (b)冰镁石; Yb₃TaO₇中传播子和扩散子的热导率　(c) 萤石, (d) 冰镁石

Figure 8. Phonon mean free paths of (a) F-Yb₃TaO₇ and (b) F-Yb₃TaO₇; thermal conductivity of propagons and diffusons in (c) F-Yb₃TaO₇ and (d) F-Yb₃TaO₇.

DownLoad: Full-Size Img PowerPoint

表 1 Yb₃TaO₇的力场参数^[12,13]

Table 1. Force field parameters for Yb₃TaO₇^[12,13].

原子间作用	A/eV	ρ/Å	C/(eV·Å⁶)
O—O	9547.96	0.2192	32.00
O—Ta	1315.57	0.3690	0
O—Yb	1649.80	0.3386	16.57

DownLoad: CSV

表 2 计算的La₂Zr₂O₇和Yb₃TaO₇的晶格常数、格林艾森常数和弹性模量

Table 2. Calculated lattice constants, Grüneisen constants, and elastic modulus for La₂Zr₂O₇ and Yb₃TaO₇.

材料	晶格常数/Å						格林艾森常数		弹性模量/GPa
材料	计算值			实验值			计算值	实验值	计算值	实验值
F-Yb₃TaO₇	5.195	5.195	5.195	5.186	5.186	5.186^[9]	1.64	1.55^[9]	176	209^[9]
W-Yb₃TaO₇	10.411	7.401	7.400	10.380	7.330	7.330^[8]	1.51	—	191	—

DownLoad: CSV

[1]	Padture N P, Gell M, Jordan E H 2002 Science 296 280 Google Scholar
[2]	Wu J, Wei X, Padture N P, Klemens P G, Gell M, Garcia E, Miranzo P, Osendi M I 2003 Chem. Inform. 34 3031
[3]	Schelling P K, Phillpot S R 2001 J. Am. Ceram. Soc. 84 2997 Google Scholar
[4]	Zhu J, Meng X, Zhang P, Li Z, Xu J, Reece M J, Gao F 2021 J. Eur. Ceram. Soc. 41 2861 Google Scholar
[5]	Chevalier J, Gremillard L, Virkar A V, Clarke D R 2009 J. Am. Ceram. Soc. 92 1901 Google Scholar
[6]	Anupam A, Kottada R S, Kashyap S, Meghwal A, Murty B S, Berndt C C, Ang A S M 2020 Appl. Surf. Sci. 505 144117 Google Scholar
[7]	李世彬, 吴志明, 袁凯, 廖乃镘, 李伟, 蒋亚东 2008 物理学报 57 3126 Google Scholar Li S B, Wu Z M, Yuan K, Liao N M, Li W, Jiang Y D 2008 Acta Phys. Sin. 57 3126 Google Scholar
[8]	King G, Thompson C M, Greedanb J E, Llobet A 2013 J. Mater. Chem. A. 1 10487 Google Scholar
[9]	Chen L, Hu M, Wu F, Song P, Feng J 2019 J. Alloys Compd. 788 1231 Google Scholar
[10]	Schlichting K W, Padture N P, Klemens P G 2001 J. Mater. Sci. 36 3003 Google Scholar
[11]	Zarichnyak Y P, Ramazanova A E, Emirov S N 2013 Phys. Solid State 55 2436 Google Scholar
[12]	Stanek C R, Minervini L, Grimes R W 2002 J. Am. Ceram. Soc. 85 2792 Google Scholar
[13]	Tealdi C, Islam M S, Malavasi L, Flor G 2004 J. Solid State Chem. 177 4359 Google Scholar
[14]	张智奇, 钱胜, 王瑞金, 朱泽飞 2019 物理学报 68 054401 Google Scholar Zhang Z Q, Qian S, W R J, Zhu Z F 2019 Acta Phys. Sin. 68 054401 Google Scholar
[15]	Thomas J A, Turney J E, Iutzi R M, Amon C H, McGaughey A J 2010 Phys. Rev. B 81 081411 Google Scholar
[16]	Turney J E, Landry E S, McGaughey A J H, Amon C H 2009 Phys. Rev. B 79 064301 Google Scholar
[17]	Su R, Yuan Z, Wang J, Zhang Z 2015 Phys. Rev. E 91 012136 Google Scholar
[18]	Su R X, Yuan Z Q, Wang J, Zheng Z G 2016 Front. Phys. 11 114401 Google Scholar
[19]	郑翠红, 杨剑, 谢国锋, 周五星, 欧阳滔 2022 物理学报 71 056101 Google Scholar Zheng C H, Yang J, Xie G F, Zhou W X, Ouyang T 2022 Acta Phys. Sin. 71 056101 Google Scholar
[20]	Lee C H, Gan C K 2017 Phys. Rev. B 96 035105 Google Scholar
[21]	Lü W, Henry A 2016 Sci. Rep. 6 35720 Google Scholar
[22]	Yang B, Chen G 2003 Phys. Rev. B 67 195311 Google Scholar
[23]	Dechaumphai E, Chen R 2012 J. Appl. Phys. 111 073508 Google Scholar
[24]	Luo Y X, Yang X L, Feng T L, Wang J Y, Ruan X L 2020 Nat. Commun. 11 1 Google Scholar
[25]	Kumar G, Vangessel F G, Elton D C, Chung P W 2019 MRS Adv. 4 2191 Google Scholar
[26]	Seyf H R, Henry A 2016 J. Appl. Phys. 120 25101 Google Scholar
[27]	Beltukov Y M, Kozub V I, Parshin D A 2013 Phys. Rev. B 87 134203 Google Scholar
[28]	Allen P B, Feldman J L 1993 Phys. Rev. B 48 12581 Google Scholar
[29]	Clarke D R 2003 Surf. Coat. Technol. 163 67
[30]	Cahill D G, Watson S K, Pohl R O 1992 Phys. Rev. B 46 6131 Google Scholar
[31]	Morelli D T, Heremans J P, Slack G A 2002 Phys. Rev. B 66 195304 Google Scholar
[32]	Slack G A 1973 J. Phys. Chem. Solids 34 321 Google Scholar

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Mechanism of amorphous-like thermal conductivity in binary oxide Yb₃TaO₇

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Corresponding author: Wang Xue-Zhi, xzh_wang@chd.edu.cn

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Mechanism of amorphous-like thermal conductivity in binary oxide Yb3TaO7

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Corresponding author: Wang Xue-Zhi, xzh_wang@chd.edu.cn

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Mechanism of amorphous-like thermal conductivity in binary oxide Yb₃TaO₇