FeO<sub>2</sub>与FeO<sub>2</sub>He晶格热导率与声速特征的第一性原理研究

吴潇; 马阳阳; 杨述; 何开华; 姬广富

doi:10.11858/gywlxb.20200659

FeO₂与FeO₂He晶格热导率与声速特征的第一性原理研究

doi: 10.11858/gywlxb.20200659

吴潇^1,,
马阳阳¹,
杨述¹,
何开华^1,*, ,,
姬广富²

1.
中国地质大学（武汉）数学与物理学院，湖北武汉　430074
2.
中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，四川绵阳　621999

基金项目: 国家自然科学基金(41474067)

详细信息

作者简介:
吴　潇（1995－），女，硕士研究生，主要从事高温高压材料的模拟计算研究. E-mail：wuxcug@163.com

通讯作者:
何开华（1978－），男，教授，主要从事纳米材料和矿物材料的模拟计算研究. E-mail：khhe@cug.edu.cn

中图分类号: O521.2
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出版历程
- 收稿日期: 2020-12-21
- 修回日期: 2021-01-20

First Principles Study of Lattice Thermal Conductivity and Sound Velocity Characteristics of FeO₂ and FeO₂He

WU Xiao^1
,,
MA Yangyang¹,
YANG Shu¹,
HE Kaihua^{1,*
, ,},
JI Guangfu²

1.
Faculty of Maths and Physics, China University of Geosciences, Wuhan 430074, Hubei, China
2.
National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621999, Sichuan, China

摘要

摘要: 高温高压实验研究发现了一种新型铁氧化物FeO₂，其可以稳定地存在于地球内部。理论研究表明，FeO₂可以与He在高温高压下发生反应，形成FeO₂He，借此解释了地球内部He的赋存机制。采用第一性原理方法，对比研究了FeO₂和FeO₂He两种矿物在下地幔条件下的晶格热导率和声速特征。计算结果表明，FeO₂He的晶格热导率比FeO₂的晶格热导率高很多，并且其随压力的变化也比FeO₂大。两种矿物的晶格热导率与温度的变化关系都接近T⁻¹，与传统半导体的结论一致。分析表明，两种矿物的群速度差异较小，对晶格热导率的影响有限；两种矿物的非谐散射率有较大的差异，是导致两者晶格热导率差异的主要原因。FeO₂He的剪切和压缩波波速都比FeO₂大一些，但两者的波速都比下地幔主要矿物钙钛矿的波速小，符合D″层超低声速的特征。
- FeO₂ /
- FeO₂He /
- 晶格热导率 /
- 波速 /
- 第一性原理
Abstract: Recent experimental studies at high temperature and high pressure reported a new iron oxide, FeO₂, which is stable from 74 GPa to the core-mantle boundary (CMB) pressure. Theoretical investigation also indicated that FeO₂ can react with He at high temperature and high pressure to form FeO₂He, which can explain the enigmatic He reservoir in the Earth. In this work, the lattice thermal conductivities and wave velocities of two minerals have been studied using first principles combined with lattice dynamics method. The calculations show that the lattice thermal conductivity of FeO₂He is larger than that of FeO₂, meanwhile, and the pressure dependence of lattice thermal conductivity of FeO₂He is stronger than that of FeO₂. The temperature dependence of lattice thermal conductivity of both minerals is close to T⁻¹ relation, which is similar with those of traditional semiconductor. The group velocities have limited effect on the difference in lattice thermal conductivity between two minerals, and which is determined by the giant discrepancy in the anharmonic scattering rates. The compressive velocity and shear velocity of FeO₂He are larger than those of FeO₂. Their velocities are smaller than the values of perovskite and post-perovskite at the same condition, which implies that FeO₂ and FeO₂He are of the character of ultra-low sound velocity in D" layer.
- FeO₂ /
- FeO₂He /
- lattice thermal conductivity /
- wave velocity /
- first principles

HTML全文

图 1 (a) 300 K下FeO₂和FeO₂He的热导率（$ \kappa$）随压力的变化关系；(b) FeO₂和FeO₂He的热导率随温度的变化关系

Figure 1. (a) Pressure dependence of the thermal conductivity ($\kappa$) of FeO₂ and FeO₂He at 300 K; (b) temperature dependence of the thermal conductivity of FeO₂ and FeO₂He

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图 2 FeO₂和FeO₂He在300 K下的累计晶格热导率随频率的变化关系

Figure 2. Frequency dependence of cumulative thermal conductivity (${\kappa}$) of FeO₂ and FeO₂He at 300 K

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图 3 FeO₂ (a)和FeO₂He (b)在135 GPa下的声子谱

Figure 3. Phonon dispersions of FeO₂ (a) and FeO₂He (b) at 135 GPa

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图 4 FeO₂和FeO₂He在135 GPa下的群速度(a)和散射率(b)随频率的变化关系

Figure 4. Frequency dependence of the group velocity (${v_{{q}}}$) (a) and scattering rate (${\tau ^{ - 1}_{{q}}}$) (b) of FeO₂ and FeO₂He at 135 GPa

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图 5 135 GPa下FeO₂和FeO₂He的$W_q $随频率的变化关系

Figure 5. Frequency dependence of $W_q $ of FeO₂ and FeO₂He at 135 GPa

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图 6 FeO₂和FeO₂He的体积模量（B）、剪切模量（G） (a)和声速(b)随压力的变化关系（300 K）

Figure 6. Pressure dependence of bulk modulus (B) and shear modulus (G) (a) and wave velocity (b) of FeO₂ and FeO₂He (300 K)

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参考文献(38)

[1]	OZAWA H, HIROSE K, TATENO S, et al. Phase transition boundary between B1 and B8 structures of FeO up to 210 GPa [J]. Physics of the Earth and Planetary Interiors, 2010, 179(3): 157–163.
[2]	BYKOVA E, DUBROVINSKY L, DUBROVINSKAIA N, et al. Structural complexity of simple Fe₂O₃ at high pressures and temperatures [J]. Nature Communications, 2016, 7: 10661. doi: 10.1038/ncomms10661
[3]	WOODLAND A B, FROST D J, TROTS D M, et al. In situ observation of the breakdown of magnetite (Fe₃O₄) to Fe₄O₅ and hematite at high pressures and temperatures [J]. American Mineralogist, 2012, 97(10): 1808–1811. doi: 10.2138/am.2012.4270
[4]	LAVINA B, DERA P, KIM E, et al. Discovery of the recoverable high-pressure iron oxide Fe₄O₅ [J]. Proceedings of the National Academy of Sciences, 2011, 108(42): 17281–17285. doi: 10.1073/pnas.1107573108
[5]	LAVINA B, MENG Y. Unraveling the complexity of iron oxides at high pressure and temperature: synthesis of Fe₅O₆ [J]. Science Advances, 2015, 1(5): e1400260.
[6]	HU Q, KIM D Y, LIU J, et al. Dehydrogenation of goethite in Earth’s deep lower mantle [J]. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114(7): 1498–1501. doi: 10.1073/pnas.1620644114
[7]	HU Q, KIM D Y, YANG W, et al. FeO₂ and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles [J]. Nature, 2016, 534(7606): 241–244. doi: 10.1038/nature18018
[8]	BIRCH F. Elasticity and constitution of the Earth’s interior [J]. Journal of Geophysical Research Atmospheres, 1952, 57(2): 227–286. doi: 10.1029/JZ057i002p00227
[9]	TERASAKI H, FISCHER R A. Mechanisms and geochemical models of core formation: physics and chemistry of the lower mantle and core [M]. Wiley, 2016:181−190.
[10]	LIU J, HU Q, KIM D Y, et al. Hydrogen-bearing iron peroxide and the origin of ultralow-velocity zones [J]. Nature, 2017, 551(7681): 494–497. doi: 10.1038/nature24461
[11]	LIU H, YAO Y, KL UG, DENNIS D. Stable structures of He and H₂O at high pressure [J]. Physical Review B, 2015, 91(1): 014102. doi: 10.1103/PhysRevB.91.014102
[12]	DONG X, OGANOV A R, GONCHAROV A F, et al. A stable compound of helium and sodium at high pressure [J]. Nature Chemistry, 2017, 9(5): 440–445. doi: 10.1038/nchem.2716
[13]	MONSERRAT B, MARTINEZ-CANALES M, NEEDS R J, et al. Helium-iron compounds at terapascal pressures [J]. Physical Review Letters, 2018, 121(1): 015301. doi: 10.1103/PhysRevLett.121.015301
[14]	LIU Z, BOTANA J, HERMANN A, et al. Chemistry without chemical bonds: reactivity of He with ionic compounds under high pressure [J]. Nature Communications, 2018, 9(1): 951. doi: 10.1038/s41467-018-03284-y
[15]	HART S R, HAURI E H, OSCHMANN L A, et al. Mantle plumes and entrainment: isotopic evidence [J]. Science, 1992, 256(5056): 517–520. doi: 10.1126/science.256.5056.517
[16]	JACKSON M G, CARLSON R W, KURZ M D, et al. Evidence for the survival of the oldest terrestrial mantle reservoir [J]. Nature, 2010, 466(7308): 853–856. doi: 10.1038/nature09287
[17]	JACKSON M G, KONTER J G, BECKER T W. Primordial helium entrained by the hottest mantle plumes [J]. Nature, 2017, 542(7641): 340–343. doi: 10.1038/nature21023
[18]	ZHANG J, LV J, LI H, et al. Rare helium-bearing compound FeO₂He stabilized at deep-Earth conditions [J]. Physical Review Letters, 2018, 121(25): 255703. doi: 10.1103/PhysRevLett.121.255703
[19]	JANG B G, KIM D Y, SHIM J H. Metal-insulator transition and the role of electron correlation in FeO₂ [J]. Physical Review B, 2017, 95(7): 075144. doi: 10.1103/PhysRevB.95.075144
[20]	HUANG S Y, SHAN Q, WU X. Elasticity and anisotropy of the pyrite-type FeO₂H-FeO₂ system in Earth’s lowermost mantle [J]. Journal of Earth Science, 2018: 1293–1301.
[21]	LU C, AMSLER M, CHEN C. Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO₂ [J]. Physical Review B, 2018, 98(5): 054102. doi: 10.1103/PhysRevB.98.054102
[22]	ZHANG X L, NIU Z W, ZHAO Z J, et al. First-principles thermoelasticity and stability of pyrite-type FeO₂ under high pressure and temperature [J]. Journal of Alloys and Compounds, 2017, 719: 42–46. doi: 10.1016/j.jallcom.2017.05.143
[23]	KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758–1775. doi: 10.1103/PhysRevB.59.1758
[24]	CEPERLEY D M, ALDER B J. Ground state of the electron gas by a stochastic method [J]. Physical Review Letters, 1980, 45(7): 566–569. doi: 10.1103/PhysRevLett.45.566
[25]	KRUKAU A V, VYDROV O A, IZMAYLOV A F, et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals [J]. The Journal of Chemical Physics, 2006, 125(22): 3865.
[26]	MONKHORST H J. Special points for Brillouin-zone integrations [J]. Physical Review B, 1976, 16(4): 1748–1749.
[27]	TOGO A, OBA F, TANAKA I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl₂-type SiO₂ at high pressures [J]. Physical Review B, 2008, 78(13): 134106. doi: 10.1103/PhysRevB.78.134106
[28]	LI W, CARRETE, KATCHO N, et al. ShengBTE: a solver of the Boltzmann transport equation for phonons [J]. Computer Physics Communications, 2014, 185(6): 1747–1758. doi: 10.1016/j.cpc.2014.02.015
[29]	LI W, MINGO N. Lattice dynamics and thermal conductivity of skutterudites CoSb₃ and IrSb₃ from first principles: why IrSb₃ is a better thermal conductor than CoSb₃ [J]. Physical Review B, 2014, 90(9): 094302. doi: 10.1103/PhysRevB.90.094302
[30]	LI W, MINGO N. Thermal conductivity of fully filled skutterudites: role of the filler [J]. Physical Review B, 2014, 89(18): 184304. doi: 10.1103/PhysRevB.89.184304
[31]	SONG Y L, HE K H, SUN J, et al. Effects of iron spin transition on the electronic structure, thermal expansivity and lattice thermal conductivity of ferropericlase: a first principles study [J]. Scientific Reports, 2019, 9(1): 4172. doi: 10.1038/s41598-019-40454-4
[32]	OHTA K, YAGI T, HIROSE K, et al. Thermal conductivity of ferropericlase in the Earth’s lower mantle [J]. Earth and Planetary Science Letters, 2017, 465: 29–37. doi: 10.1016/j.jpgl.2017.02.030
[33]	DEKURA H, TSUCHIYA T. Ab initio lattice thermal conductivity of MgO from a complete solution of the linearized Boltzmann transport equation [J]. Physical Review B, 2017, 95(18): 184303. doi: 10.1103/PhysRevB.95.184303
[34]	OHTA K, YAGI T, TAKETOSHI N, et al. Lattice thermal conductivity of MgSiO₃ perovskite and post-perovskite at the core-mantle boundary [J]. Earth and Planetary Science Letters, 2012, 349/350: 109–115. doi: 10.1016/j.jpgl.2012.06.043
[35]	DEKURA H, TSUCHIYA T. Lattice thermal conductivity of MgSiO₃ postperovskite under the lowermost mantle conditions from ab initio anharmonic lattice dynamics [J]. Geophysical Research Letters, 2019, 46(22): 12919–12926. doi: 10.1029/2019GL085273
[36]	XU Y Y, SHANKLAND T J, LINHARDT S, et al. Thermal diffusivity and conductivity of olivine, wadsleyite and ringwoodite to 20 GPa and 1373 K [J]. Physics of the Earth and Planetary Interiors, 2004, 143/144: 321–336. doi: 10.1016/j.pepi.2004.03.005
[37]	GHADERI N, ZHANG D B, ZHANG H, et al. Lattice thermal conductivity of MgSiO₃ perovskite from first principles [J]. Scientific Reports, 2017, 7(1): 5417. doi: 10.1038/s41598-017-05523-6
[38]	CARACAS R, COHEN R E. Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO₃-FeSiO₃-Al₂O₃ system and implications for the lowermost mantle [J]. Geophysical Research Letters, 2005, 32(16): 367–384.