Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles

HAN Lin; MA Mai-Ning; XU Zhi-Shuang; ZHOU Xiao-Ya

doi:10.11858/gywlxb.2017.02.004

Volume 31 Issue 2

Apr 2017

Turn off MathJax

Article Contents

Chinese Journal of High Pressure Physics > 2017 > 31(2): 125-134.

HAN Lin, MA Mai-Ning, XU Zhi-Shuang, ZHOU Xiao-Ya. Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles[J]. Chinese Journal of High Pressure Physics, 2017, 31(2): 125-134. doi: 10.11858/gywlxb.2017.02.004

Citation:

HAN Lin, MA Mai-Ning, XU Zhi-Shuang, ZHOU Xiao-Ya. Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles[J]. Chinese Journal of High Pressure Physics, 2017, 31(2): 125-134. doi: 10.11858/gywlxb.2017.02.004

Citation:

PDF( 6591 KB)

Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles

doi: 10.11858/gywlxb.2017.02.004

HAN Lin^{1, 2
,},
MA Mai-Ning^{1, 2,*
,
,},
XU Zhi-Shuang^{1, 2},
ZHOU Xiao-Ya^{1, 2}

1.
Key Laboratory of Computational Geodynamics, Chinese Academy of Sciences, Beijing 100049, China
2.
College of Earth Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Received Date: 05 Feb 2016
Rev Recd Date: 16 Apr 2016

Abstract

Abstract

In order to evaluate the structures of magnesium end-member pyroxene polymorphs (MgSiO₃) under different pressures, first-principles theoretical calculation on low- and high-pressure phases, with space group Pbca, P2₁/c, C2/c, P2₁ca respectively, was conducted under pressures up to 30 GPa.The bulk moduli of polymorphs were obtained from fitting the third-order Birch-Murnaghan equation with calculated pressure-volume data.The C2/c phase had the largest modulus (an increase of 3% compared to Pbca) under zero-temperature and zero-pressure, whereas little difference was observed between moduli of Pbca and P2₁/c, and the high-pressure phase P2₁ca showed a smaller value than Pbca.Moreover, the results of axial compression showed that the c-axis was harder to compress than a-axis in C2/c, which was opposite to the previous first-principle results on diopside (MgCaSi₂O₆).The angels of SiO₄ tetrahedral chains in P2₁/c, C2/c, and P2₁ca decreased monotonically as a function of pressure while in Pbca, which had two kinds of angles, one showed the same trend as the aforementioned three polymorphs and the other increased monotonically above 7 GPa, implying an unstable structure or the onset of a new phase transition.The static enthalpy differences among the four polymorphs indicated the possible phase transitions of the pyroxene under low-temperature and high-pressure.
- first-principles,
- pyroxene,
- phase transition,
- bulk modulus,
- axial compression

FullText(HTML)

References(38)

References

[1]	ANDERSON D L.New theory of the earth[M].New York:Cambridge University Press, 2007:30-32.
[2]	佐尔泰T, 斯托特J H.矿物学原理[M].施倪承, 马喆生, 译.北京: 地质出版社, 1992: 353-355. ZOLTAI T, STOUT J H.Mineralogy: concepts and principles[M].Translated by SHI N C, MA Z S.Beijing: Geological Publishing House, 1992: 353-355.
[3]	DUFFY T S, VAUGHAN M T.Elasticity of enstatite and its relationship to crystal structure[J].J Geophys Res, 1988, 93(B1):383-391. doi: 10.1029/JB093iB01p00383
[4]	MORIMOTO N, KOTO K.The crystal structure of orthoenstatite[J].Z Kristallogr, 1969, 129(1-6):65-83. http://cn.bing.com/academic/profile?id=432200f92f81f62696700f8f6cc3f1ae&encoded=0&v=paper_preview&mkt=zh-cn
[5]	MORIMOTO N, APPLEMAN D E, EVANS H T Jr.The crystal structures of clinoenstatite and pigeonite[J].Z Kristallogr, 1960, 114(1-6):120-147. doi: 10.1524/zkri.1960.114.1-6.120
[6]	ANGEL R J, CHOPELAS A, ROSS N L.Stability of high-density clinoenstatite at upper-mantle pressures[J].Nature, 1992, 358(6384):322-324. doi: 10.1038/358322a0
[7]	ZHANG J S, DERA P, BASS J D.A new high-pressure phase transition in natural Fe-bearing orthoenstatite[J].Am Mineral, 2012, 97(7):1070-1074. doi: 10.2138/am.2012.4072
[8]	ZHANG J S, REYNARD B, MONTAGNAC G, et al.Pressure-induced Pbca-P2₁/c phase transition of natural orthoenstatite:compositional effect and its geophysical implications[J].Am Mineral, 2013, 98(5/6):986-992. https://www.sciencedirect.com/science/article/pii/S0031920113001428
[9]	ZHANG J S, REYNARD B, MONTAGNAC G, et al.Pressure-induced Pbca-P2₁/c phase transition of natural orthoenstatite:the effect of high temperature and its geophysical implications[J].Phys Earth Planet Inter, 2014, 228:150-159. doi: 10.1016/j.pepi.2013.09.008
[10]	YANG H, FINGER L W, CONRAD P G, et al.A new pyroxene structure at high pressure:single-crystal X-ray and Raman study of the Pbcn-P2₁cn phase transition in protopyroxene[J].Am Mineral, 1999, 84(3):245-256. doi: 10.2138/am-1999-0305
[11]	JACKSON J M, SINOGEIKIN S V, CARPENTER M A, et al.Novel phase transition in orthoenstatite[J].Am Mineral, 2004, 89(1):239-244. doi: 10.2138/am-2004-0128
[12]	MATSUI M, PRICE G D.Computer simulation of the MgSiO₃ polymorphs[J].Phys Chem Miner, 1992, 18(6):365-372. doi: 10.1007/BF00199417
[13]	YANG H, PREWITT C T.Chain and layer silicates at high temperatures and pressures[J].Rev Mineral Geochem, 2000, 41(1):211-255. http://adsabs.harvard.edu/abs/2000RvMG...41..211Y
[14]	LIN C C.Pressure-induced metastable phase transition in orthoenstatite (MgSiO₃) at room temperature:a Raman spectroscopic study[J].J Solid State Chem, 2003, 174(2):403-411. doi: 10.1016/S0022-4596(03)00278-0
[15]	KUNG J, LI B, UCHIDA T, et al.In situ measurements of sound velocities and densities across the orthopyroxene→high-pressure clinopyroxene transition in MgSiO₃ at high pressure[J].Phys Earth Planet Inter, 2004, 147(1):27-44. doi: 10.1016/j.pepi.2004.05.008
[16]	LIN C M, CHAO J L, LIN C C.Metastable phase transition of orthoenstatite (MgSiO₃) under high pressure[J].Solid State Sci, 2005, 7(3):293-297. doi: 10.1016/j.solidstatesciences.2004.10.005
[17]	JAHN S.High-pressure phase transitions in MgSiO₃ orthoenstatite studied by atomistic computer simulation[J].Am Mineral, 2008, 93(4):528-532. doi: 10.2138/am.2008.2710
[18]	JAHN S.Integral modeling approach to study the phase behavior of complex solids:application to phase transitions in MgSiO₃ pyroxenes[J].Acta Crystallogr Sect A, 2010, 66(5):535-541. doi: 10.1107/S0108767310026449
[19]	WOODLAND A B.The orthorhombic to high-p monoclinic phase transition in Mg-Fe pyroxenes:can it produce a seismic discontinuity?[J].Geophys Res Lett, 1998, 25(8):1241-1244. doi: 10.1029/98GL00857
[20]	LI B, KUNG J, LIU W, et al.Phase transition and elasticity of enstatite under pressure from experiments and first-principles studies[J].Phys Earth Planet Inter, 2014, 228:63-74. doi: 10.1016/j.pepi.2013.11.009
[21]	GIANNOZZI P, BARONI S, BONINI N, et al.QUANTUM ESPRESSO:a modular and open-source software project for quantum simulations of materials[J].J Phys:Condens Matter, 2009, 21(39):1-19. doi: 10.1088-0953-8984-21-39-395502/
[22]	CEPERLEY D M, ALDER B J.Ground state of the electron gas by a stochastic method[J].Phys Rev Lett, 1980, 45(7):566-569. doi: 10.1103/PhysRevLett.45.566
[23]	PERDEW J P, ZUNGER A.Self-interaction correction to density-functional approximations for many-electron systems[J].Phys Rev B, 1981, 23(10):5048-5079. doi: 10.1103/PhysRevB.23.5048
[24]	DAL CORSO A, BARONI S, RESTA R, et al.Ab initio calculation of phonon dispersions in Ⅱ-Ⅵ semiconductors[J].Phys Rev B, 1993, 47(7):3588-3592. doi: 10.1103/PhysRevB.47.3588
[25]	VANDERBILT D.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Phys Rev B, 1990, 41(11):7892-7895. doi: 10.1103/PhysRevB.41.7892
[26]	MONKHORST H J, PACK J D.Special points for Brillouin-zone integrations[J].Phys Rev B, 1976, 13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
[27]	MOLIN G M.Crystal-chemical study of cation disordering in Al-rich and Al-poor orthopyroxenes from spinel lherzolite xenoliths[J].Am Mineral, 1989, 74:593-598. http://cn.bing.com/academic/profile?id=03954abf3a5446155db74c4928b8ac22&encoded=0&v=paper_preview&mkt=zh-cn
[28]	THOMPSON R M, DOWNS R T.Model pyroxenes Ⅰ:ideal pyroxene topologies[J].Am Mineral, 2003, 88(4):653-666. doi: 10.2138/am-2003-0419
[29]	YU Y G, WENTZCOVITCH R M, ANGEL R J.First principles study of thermodynamics and phase transition in low-pressure (P2₁/c) and high-pressure (C2/c) clinoenstatite MgSiO₃[J].J Geophys Res:Solid Earth, 2010, 115(B2):1-10. doi: 10.1029/2009JB006329/full
[30]	HERNÁNDEZ E R, BRODHOLT J, ALFÈ D.Structural, vibrational and thermodynamic properties of Mg₂SiO₄ and MgSiO₃ minerals from first-principles simulations[J].Phys Earth Planet Inter, 2015, 240:1-24. doi: 10.1016/j.pepi.2014.10.007
[31]	JACKSON J M, PALKO J W, ANDRAULT D, et al.Thermal expansion of natural orthoenstatite to 1 473 K[J].Eur J Mineral, 2003, 15(3):469-473. doi: 10.1127/0935-1221/2003/0015-0469
[32]	HUGH-JONES D.Thermal expansion of MgSiO₃ and FeSiO₃ ortho-and clinopyroxenes[J].Am Mineral, 1997, 82(7/8):689-696. http://adsabs.harvard.edu/abs/1997AmMin..82..689H
[33]	PERIOTTO B, BALIC-ŽUNIC T, NESTOLA F, et al.Re-investigation of the crystal structure of enstatite under high-pressure conditions[J].Am Mineral, 2012, 97(10):1741-1748. doi: 10.2138/am.2012.4157
[34]	JACOBSEN S D, LIU Z, BALLARAN T B, et al.Effect of H₂O on upper mantle phase transitions in MgSiO₃:is the depth of the seismic X-discontinuity an indicator of mantle water content?[J].Phys Earth Planet Inter, 2010, 183(1):234-244. http://www.sciencedirect.com/science/article/pii/S0031920110001354
[35]	WALKER A M, TYER R P, BRUIN R P, et al.The compressibility and high pressure structure of diopside from first principles simulation[J].Phys Chem Miner, 2008, 35(7):359-366. doi: 10.1007/s00269-008-0229-3
[36]	ANGEL R J, HUGH-JONES D A.Equations of state and thermodynamic properties of enstatite pyroxenes[J].J Geophys Res, 1994, 99(B10):19777-19783. doi: 10.1029/94JB01750
[37]	HATTORI T, NAGAI T, YAMANAKA T, et al.Single-crystal X-ray diffraction study of FeGeO₃ high-p clinopyroxene (C2/c) up to 8.2 GPa[J].Am Mineral, 2000, 85(10):1485-1491. doi: 10.2138/am-2000-1018
[38]	PACAL R E G, GASPARIK T.Reversals of the orthoenstatite-clinoenstatite transition at high pressures and high temperatures[J].J Geophys Res:Solid Earth, 1990, 95(B10):15853-15858. doi: 10.1029/JB095iB10p15853

Relative Articles

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(7) / Tables(2)

Get Citation

PDF

XML

Article Metrics

Article views(7053) PDF downloads(99)

Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles

doi: 10.11858/gywlxb.2017.02.004

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Structural Properties and Phase Transition of Pyroxene Polymorphs from First-Principles

doi: 10.11858/gywlxb.2017.02.004

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Export File

Citation

Format

Content