Please wait a minute...
Chinese Physics B
Chin. Phys. B, 2019, Vol. 28(10): 106107    DOI: 10.1088/1674-1056/ab43bc
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

Geoscience material structures prediction via CALYPSO methodology
Andreas Hermann
Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom
Abstract  Many properties of planets such as their interior structure and thermal evolution depend on the high-pressure properties of their constituent materials. This paper reviews how crystal structure prediction methodology can help shed light on the transformations materials undergo at the extreme conditions inside planets. The discussion focuses on three areas:(i) the propensity of iron to form compounds with volatile elements at planetary core conditions (important to understand the chemical makeup of Earth's inner core), (ii) the chemistry of mixtures of planetary ices (relevant for the mantle regions of giant icy planets), and (iii) examples of mantle minerals. In all cases the abilities and current limitations of crystal structure prediction are discussed across a range of example studies.
Keywords:  crystal structure prediction      core materials      planetary ices      hydrous minerals  
Received:  23 July 2019      Revised:  09 September 2019      Accepted manuscript online: 
PACS:  61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  91.45.Bg (Planetary interiors)  
  91.60.Gf (High-pressure behavior)  
Corresponding Authors:  Andreas Hermann     E-mail:  a.hermann@ed.ac.uk

Cite this article: 

Andreas Hermann Geoscience material structures prediction via CALYPSO methodology 2019 Chin. Phys. B 28 106107

[32] Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
[1] Zhang L, Wang Y, Lv J and Ma Y 2017 Nat. Rev. Mater. 2 17005
[33] Vočadlo L, Brodholt J, Dobson D P, Knight K, Marshall W, Price G and Wood I G 2002 Earth Planet. Sci. Lett. 203 567
[2] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[34] Mookherjee M, Nakajima Y, Steinle-Neumann G, Glazyrin K, Wu X, Dubrovinsky L, McCammon C and Chumakov A 2011 J. Geophys. Res. 116 B04201
[3] Back M E 2018 Fleischer’s Glossary of Mineral Species 12th ed (The Mineralogical Record, Inc.)
[35] Prescher C, Dubrovinsky L, Bykova E, Kupenko I, Glazyrin K, Kantor A, McCammon C, Mookherjee M, Nakajima Y, Miyajima N, Sinmyo R, Cerantola V, Dubrovinskaia N, Prakapenka V, Rüffer R, Chumakov A and Hanfland M 2015 Nat. Geosci. 8 220
[4] Hoffmann R, Kabanov A A, Golov A A and Proserpio D M 2016 Angew. Chemie Int. Ed. 55 10962
[36] Weerasinghe G L, Needs R J and Pickard C J 2011 Phys. Rev. B-Condens. Matter Mater. Phys. 84 174110
[5] Hellenbrandt M 2004 Crystallogr. Rev. 10 17
[37] Sagatov N, Gavryushkin P N, Inerbaev T M and Litasov K D 2019 RSC Adv. 9 3577
[6] Groom C R, Bruno I J, Lightfoot M P and Ward S C 2016 Acta Crystallogr. Sect. B Struct. Sci. Cryst. Eng. Mater. 72 171
[38] Pauling L and Soldate A M 1948 Acta Crystallogr. 1 212
[7] Grice J D and Gault R A 2006 Can. Mineral. 44 105
[39] Vočadlo L, Price G D and Wood I G 1999 Acta Crystallogr. Sect. B Struct. Sci. 55 484
[8] Ahnert S E, Grant W P and Pickard C J 2017 npj Comput. Mater. 3 35
[40] Dobson D P, Vočadlo L and Wood I G 2002 Am. Mineral. 87 784
[9] Tong Q, Xue L, Lv J, Wang Y and Ma Y 2018 Faraday Discuss. 211 31
[41] Zhang F and Oganov A R 2010 Geophys. Res. Lett. 37 L02305
[10] Deringer V L, Proserpio D M, Csányi G and Pickard C J 2018 Faraday Discuss. 211 45
[42] Ono S and Kikegawa T 2006 Am. Mineral. 91 1941
[11] Hart S R and Zindler A 1986 Chem. Geol. 57 247
[43] Ono S, Oganov A R, Brodholt J P, Vočadlo L, Wood I G, Lyakhov A, Glass C W, Côté A S and Price G D 2008 Earth Planet. Sci. Lett. 272 481
[12] Allègre C J, Poirier J P, Humler E and Hofmann A W 1995 Earth Planet. Sci. Lett. 134 515
[44] Anders E and Owen T 1977 Science 198 453
[13] Poirier J P 1994 Phys. Earth Planet. Inter. 85 319
[45] Tolstikhin I and O’Nions R 1994 Chem. Geol. 115 1
[14] McDonough W F 2016 Deep Earth Phys. Chem. Low. Mantle Core, ed Terasaki H and Fischer R A (John Wiley & Sons Inc.) Chap 12, pp. 143–159
[46] Zhu L, Liu H, Pickard C J, Zou G and Ma Y 2014 Nat. Chem. 6 644
[15] Caracas R 2016 Deep Earth Phys. Chem. Low. Mantle Core, ed Terasaki H and Fischer R A (John Wiley & Sons Inc.) Chap 5, pp. 55– 68
[47] Hermann A and Schwerdtfeger P 2014 J. Phys. Chem. Lett. 5 4336
[16] Weerasinghe G L, Pickard C J and Needs R J 2015 J. Phys. Condens. Matter 27 455501
[48] Li X, Hermann A, Peng F, Lv J, Wang Y, Wang H and Ma Y 2015 Sci. Rep. 5 16675
[17] Hu Q, Kim D Y, Yang W, Yang L, Meng Y, Zhang L and Mao H K 2016 Nature 534 241
[18] Lu C, Amsler M and Chen C 2018 Phys. Rev. B 98 054102
[49] Miao M S, Wang X L, Brgoch J, Spera F, Jackson M G, Kresse G and Lin H Q 2015 J. Am. Chem. Soc. 137 14122
[19] Streltsov S S, Shorikov A O, Skornyakov S L, Poteryaev A I and Khomskii D I 2017 Sci. Rep. 7 13005
[50] Peng F, Wang Y, Wang H, Zhang Y and Ma Y 2015 Phys. Rev. B 92 094104
[20] Nishi M, Kuwayama Y, Tsuchiya J and Tsuchiya T 2017 Nature 547 205
[51] Sanloup C, Schmidt B C, Chamorro Perez E M, Jambon A, Gregoryanz E and Mezouar M 2005 Science 310 1174
[21] Lu C and Chen C 2018 J. Phys. Chem. Lett. 9 2181
[52] Probert M I J 2010 J. Phys. Condens. Matter 22 025501
[22] Zhang J, Lv J, Li H, Feng X, Lu C, Redfern S A T, Liu H, Chen C and Ma Y 2018 Phys. Rev. Lett. 121 255703
[53] Antonangeli D, Siebert J, Badro J, Farber D L, Fiquet G, Morard G and Ryerson F J 2010 Earth Planet. Sci. Lett. 295 292
[23] Dong X, Oganov A R, Goncharov A F, Stavrou E, Lobanov S, Saleh G, Qian G R, Zhu Q, Gatti C, Deringer V L, Dronskowski R, Zhou X F, Prakapenka V B, Konôpková Z, Popov I A, Boldyrev A I and Wang H T 2017 Nat. Chem. 9 440
[54] Duffy T, Madhusudhan N and Lee K K M 2015 Treatise Geophys. Vol. 2, ed Schubert G (Oxford UK: Elsevier B.V.) pp. 149–178
[24] Badding J V, Hemley R J and Mao H K 1991 Science 253 421
[55] Hubbard W B and MacFarlane J J 1980 J. Geophys. Res. Solid Earth 85 225
[25] Pépin C M, Dewaele A, Geneste G, Loubeyre P and Mezouar M 2014 Phys. Rev. Lett. 113 265504
[56] Ross M 1981 Nature 292 435
[26] Pépin C M, Geneste G, Dewaele A, Mezouar M and Loubeyre P 2017 Science 357 382
[57] Young L A, Stern S A, Weaver H A, Bagenal F, Binzel R P, Buratti B, Cheng A F, Cruikshank D, Gladstone G R, Grundy W M, Hinson D P, Horanyi M, Jennings D E, Linscott I R, McComas D J, McKinnon W B, McNutt R, Moore J M, Murchie S, Olkin C B, Porco C C, Reitsema H, Reuter D C, Spencer J R, Slater D C, Strobel D, Summers M E and Tyler G L 2008 Space Sci. Rev. 140 93
[27] Isaev E I, Skorodumova N V, Ahuja R, Vekilov Y K and Johansson B 2007 Proc. Natl. Acad. Sci. 104 9168
[58] Sekine Y, Genda H, Sugita S, Kadono T and Matsui T 2011 Nat. Geosci. 4 359
[28] Bazhanova Z G, Oganov A R and Gianola O 2012 Uspekhi Fiz. Nauk182 521
[59] Noack L, Snellen I and Rauer H 2017 Sp. Sci. Rev. 212 877
[29] Li F, Wang D, Du H, Zhou D, Ma Y and Liu Y 2017 RSC Adv. 7 12570
[60] Wang Y, Liu H, Lv J, Zhu L, Wang H and Ma Y 2011 Nat. Commun. 2 563
[30] Zarifi N, Bi T, Liu H and Zurek E 2018 J. Phys. Chem. C 122 24262
[61] McMahon J 2011 Phys. Rev. B 84 220104
[31] Kvashnin A G, Kruglov I A, Semenok D V and Oganov A R 2018 J. Phys. Chem. C 122 4731
[62] Hermann A, Ashcroft N W and Hoffmann R 2012 Proc. Natl. Acad. Sci. U.S.A. 109 745
[32] Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
[63] Petrenko V F and Whitworth R W 1999 Physics of Ice (Oxford: Oxford University Press)
[33] Vočadlo L, Brodholt J, Dobson D P, Knight K, Marshall W, Price G and Wood I G 2002 Earth Planet. Sci. Lett. 203 567
[64] Benoit M, Bernasconi M, Focher P and Parrinello M 1996 Phys. Rev. Lett. 76 2934
[34] Mookherjee M, Nakajima Y, Steinle-Neumann G, Glazyrin K, Wu X, Dubrovinsky L, McCammon C and Chumakov A 2011 J. Geophys. Res. 116 B04201
[65] Militzer B and Wilson H F 2010 Phys. Rev. Lett. 105 195701
[35] Prescher C, Dubrovinsky L, Bykova E, Kupenko I, Glazyrin K, Kantor A, McCammon C, Mookherjee M, Nakajima Y, Miyajima N, Sinmyo R, Cerantola V, Dubrovinskaia N, Prakapenka V, Rüffer R, Chumakov A and Hanfland M 2015 Nat. Geosci. 8 220
[66] Ji M, Umemoto K, Wang C Z, Ho K M and Wentzcovitch R 2011 Phys. Rev. B 84 220105
[36] Weerasinghe G L, Needs R J and Pickard C J 2011 Phys. Rev. B-Condens. Matter Mater. Phys. 84 174110
[67] Pickard C J, Martinez-Canales M and Needs R J 2013 Phys. Rev. Lett. 110 245701
[37] Sagatov N, Gavryushkin P N, Inerbaev T M and Litasov K D 2019 RSC Adv. 9 3577
[68] Hermann A, Ashcroft N W and Hoffmann R 2013 Phys. Rev. B 88 214113
[38] Pauling L and Soldate A M 1948 Acta Crystallogr. 1 212
[69] Sun J, Clark B K, Torquato S and Car R 2015 Nat. Commun. 6 8156
[39] Vočadlo L, Price G D and Wood I G 1999 Acta Crystallogr. Sect. B Struct. Sci. 55 484
[70] Millot M, Hamel S, Rygg J R, Celliers P M, Collins G W, Coppari F, Fratanduono D E, Jeanloz R, Swift D C and Eggert J H 2018 Nat. Phys. 14 297
[40] Dobson D P, Vočadlo L and Wood I G 2002 Am. Mineral. 87 784
[71] Millot M, Coppari F, Rygg J R, Correa Barrios A, Hamel S, Swift D C and Eggert J H 2019 Nature 569 251
[41] Zhang F and Oganov A R 2010 Geophys. Res. Lett. 37 L02305
[72] Gao G, Oganov A R, Ma Y, Wang H, Li P, Li Y, Iitaka T and Zou G 2010 J. Chem. Phys. 133 144508
[42] Ono S and Kikegawa T 2006 Am. Mineral. 91 1941
[73] Sun L, Ruoff A L, Zha C S and Stupian G 2006 J. Phys. Chem. Solids 67 2603
[43] Ono S, Oganov A R, Brodholt J P, Vočadlo L, Wood I G, Lyakhov A, Glass C W, Côté A S and Price G D 2008 Earth Planet. Sci. Lett. 272 481
[74] Sun Y, Fournier R and Zhang M 2009 Phys. Rev. A 79 043202
[44] Anders E and Owen T 1977 Science 198 453
[75] Proctor J E, Maynard-Casely H E, Hakeem M A and Cantiah D 2017 J. Raman Spectrosc. 48 1777
[76] Benedetti L R, Nguyen J H, Caldwell W A, Liu H, Kruger M and Jeanloz R 1999 Science 286 100
[45] Tolstikhin I and O’Nions R 1994 Chem. Geol. 115 1
[77] Hirai H, Konagai K, Kawamura T, Yamamoto Y and Yagi T 2009 Phys. Earth Planet. Inter. 174 242
[46] Zhu L, Liu H, Pickard C J, Zou G and Ma Y 2014 Nat. Chem. 6 644
[78] Liu Y, Duan D, Tian F, Huang X, Li D, Zhao Z, Sha X, Chu B, Zhang H, Liu B and Cui T 2014 RSC Adv. 4 37569
[47] Hermann A and Schwerdtfeger P 2014 J. Phys. Chem. Lett. 5 4336
[79] Liu H, Naumov I I and Hemley R J 2016 J. Phys. Chem. Lett. 7 4218
[48] Li X, Hermann A, Peng F, Lv J, Wang Y, Wang H and Ma Y 2015 Sci. Rep. 5 16675
[80] Saleh G and Oganov A R 2016 Sci. Rep. 6 32486
[49] Miao M S, Wang X L, Brgoch J, Spera F, Jackson M G, Kresse G and Lin H Q 2015 J. Am. Chem. Soc. 137 14122
[50] Peng F, Wang Y, Wang H, Zhang Y and Ma Y 2015 Phys. Rev. B 92 094104
[81] Conway L J and Hermann A 2019 Geosciences 9 227
[51] Sanloup C, Schmidt B C, Chamorro Perez E M, Jambon A, Gregoryanz E and Mezouar M 2005 Science 310 1174
[82] Kraus D, Chapman D A, Kritcher A L, Baggott R A, Bachmann B, Collins G W, Glenzer S H, Hawreliak J A, Kalantar D H, Landen O L, Ma T, Le Pape S, Nilsen J, Swift D C, Neumayer P, Falcone R W, Gericke D O and Döppner T 2016 Phys. Rev. E 94 011202
[52] Probert M I J 2010 J. Phys. Condens. Matter 22 025501
[83] Kraus D, Vorberger J, Pak A, Hartley N J, Fletcher L B, Frydrych S, Galtier E, Gamboa E J, Gericke D O, Glenzer S H, Granados E, MacDonald M J, MacKinnon A J, McBride E E, Nam I, Neumayer P, Roth M, Saunders A M, Schuster A K, Sun P, van Driel T, Döppner T and Falcone R W 2017 Nat. Astron. 1 606
[84] Hartley N J, Vorberger J, Döppner T, Cowan T, Falcone R W, Fletcher L B, Frydrych S, Galtier E, Gamboa E J, Gericke D O, Glenzer S H, Granados E, MacDonald M J, MacKinnon A J, McBride E E, Nam I, Neumayer P, Pak A, Rohatsch K, Saunders A M, Schuster A K, Sun P, van Driel T and Kraus D 2018 Phys. Rev. Lett. 121 245501
[53] Antonangeli D, Siebert J, Badro J, Farber D L, Fiquet G, Morard G and Ryerson F J 2010 Earth Planet. Sci. Lett. 295 292
[85] Pickard C J and Needs R J 2008 Nat. Mater. 7 775
[54] Duffy T, Madhusudhan N and Lee K K M 2015 Treatise Geophys. Vol. 2, ed Schubert G (Oxford UK: Elsevier B.V.) pp. 149–178
[55] Hubbard W B and MacFarlane J J 1980 J. Geophys. Res. Solid Earth 85 225
[86] Palasyuk T, Troyan I, Eremets M, Drozd V, Medvedev S, ZaleskiEjgierd P, Magos-Palasyuk E, Wang H, Bonev S A, Dudenko D and Naumov P 2014 Nat. Commun. 5 3460
[56] Ross M 1981 Nature 292 435
[87] Ninet S, Datchi F, Dumas P, Mezouar M, Garbarino G, Mafety A, Pickard C J, Needs R J and Saitta A M 2014 Phys. Rev. B 89 174103
[57] Young L A, Stern S A, Weaver H A, Bagenal F, Binzel R P, Buratti B, Cheng A F, Cruikshank D, Gladstone G R, Grundy W M, Hinson D P, Horanyi M, Jennings D E, Linscott I R, McComas D J, McKinnon W B, McNutt R, Moore J M, Murchie S, Olkin C B, Porco C C, Reitsema H, Reuter D C, Spencer J R, Slater D C, Strobel D, Summers M E and Tyler G L 2008 Space Sci. Rev. 140 93
[88] Qian G R, Hu C H, Oganov A R, Zeng Q, Zhou H Y, Niu H, Hu C H, Oganov A R, Zeng Q and Zhou H Y 2016 Sci. Rep. 6 25947
[58] Sekine Y, Genda H, Sugita S, Kadono T and Matsui T 2011 Nat. Geosci. 4 359
[89] Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys. 140 174712
[59] Noack L, Snellen I and Rauer H 2017 Sp. Sci. Rev. 212 877
[90] Demarcus W C 1958 Astron. J. 63 2
[60] Wang Y, Liu H, Lv J, Zhu L, Wang H and Ma Y 2011 Nat. Commun. 2 563
[61] McMahon J 2011 Phys. Rev. B 84 220104
[91] Bethkenhagen M, Meyer E R, Hamel S, Nettelmann N, French M, Scheibe L, Ticknor C, Collins L A, Kress J D, Fortney J J and Redmer R 2017 Astrophys. J. 848 67
[62] Hermann A, Ashcroft N W and Hoffmann R 2012 Proc. Natl. Acad. Sci. U.S.A. 109 745
[92] Loveday J S and Nelmes R J 2008 Phys. Chem. Chem. Phys. 10 937
[63] Petrenko V F and Whitworth R W 1999 Physics of Ice (Oxford: Oxford University Press)
[93] Pruteanu C G, Ackland G J, Poon W C K and Loveday J S 2017 Sci. Adv. 3 e1700240
[64] Benoit M, Bernasconi M, Focher P and Parrinello M 1996 Phys. Rev. Lett. 76 2934
[94] Loveday J S and Nelmes R J 2004 High Press. Res. 24 45
[65] Militzer B and Wilson H F 2010 Phys. Rev. Lett. 105 195701
[95] Fortes A D and Choukroun M 2010 Space Sci. Rev. 153 185
[66] Ji M, Umemoto K, Wang C Z, Ho K M and Wentzcovitch R 2011 Phys. Rev. B 84 220105
[96] Naden Robinson V, Wang Y, Ma Y and Hermann A 2017 Proc. Natl. Acad. Sci. 114 9003
[67] Pickard C J, Martinez-Canales M and Needs R J 2013 Phys. Rev. Lett. 110 245701
[97] Naden Robinson V, Marqués M, Wang Y, Ma Y and Hermann A 2018 J. Chem. Phys. 149 234501
[68] Hermann A, Ashcroft N W and Hoffmann R 2013 Phys. Rev. B 88 214113
[98] Bethkenhagen M, Cebulla D, Redmer R and Hamel S 2015 J. Phys. Chem. A 119 10582
[69] Sun J, Clark B K, Torquato S and Car R 2015 Nat. Commun. 6 8156
[99] Jiang X, Wu X, Zheng Z, Huang Y and Zhao J 2017 Phys. Rev. B 95 144104
[100] Del Rosso L, Celli M and Ulivi L 2016 Nat. Commun. 7 13394
[70] Millot M, Hamel S, Rygg J R, Celliers P M, Collins G W, Coppari F, Fratanduono D E, Jeanloz R, Swift D C and Eggert J H 2018 Nat. Phys. 14 297
[101] Strobel T A, Somayazulu M, Sinogeikin S V, Dera P and Hemley R J 2016 J. Am. Chem. Soc. 138 13786
[71] Millot M, Coppari F, Rygg J R, Correa Barrios A, Hamel S, Swift D C and Eggert J H 2019 Nature 569 251
[102] Amos D M, Donnelly M E, Teeratchanan P, Bull C L, Falenty A, Kuhs W F, Hermann A and Loveday J S 2017 J. Phys. Chem. Lett. 8 4295
[72] Gao G, Oganov A R, Ma Y, Wang H, Li P, Li Y, Iitaka T and Zou G 2010 J. Chem. Phys. 133 144508
[73] Sun L, Ruoff A L, Zha C S and Stupian G 2006 J. Phys. Chem. Solids 67 2603
[103] Qian G R, Lyakhov A O, Zhu Q, Oganov A R and Dong X 2014 Sci. Rep. 4 5606
[74] Sun Y, Fournier R and Zhang M 2009 Phys. Rev. A 79 043202
[104] Song X, Yin K, Wang Y, Hermann A, Liu H, Lv J, Li Q, Chen C and Ma Y 2019 J. Phys. Chem. Lett. 10 2761
[105] Kuhs W F, Hansen T C and Falenty A 2018 J. Phys. Chem. Lett. 9 3194
[75] Proctor J E, Maynard-Casely H E, Hakeem M A and Cantiah D 2017 J. Raman Spectrosc. 48 1777
[106] Teeratchanan P and Hermann A 2015 J. Chem. Phys. 143 154507
[76] Benedetti L R, Nguyen J H, Caldwell W A, Liu H, Kruger M and Jeanloz R 1999 Science 286 100
[107] Liu H, Yao Y and Klug D D 2015 Phys. Rev. B 91 014102
[108] Liu C, Gao H, Wang Y, Needs R J, Pickard C J, Sun J, Wang H T and Xing D 2019 Nat. Phys. DOI:10.1038/s41567-019-0568-7
[77] Hirai H, Konagai K, Kawamura T, Yamamoto Y and Yagi T 2009 Phys. Earth Planet. Inter. 174 242
[109] Bai Y H, Liu Z, Botana J, Yan D D, Lin H Q, Sun J, Pickard C J, Needs R J and Miao M S 2019 Commun. Chem. 2 102
[78] Liu Y, Duan D, Tian F, Huang X, Li D, Zhao Z, Sha X, Chu B, Zhang H, Liu B and Cui T 2014 RSC Adv. 4 37569
[110] Hirschmann M M 2006 Annu. Rev. Earth Planet. Sci. 34 629
[79] Liu H, Naumov I I and Hemley R J 2016 J. Phys. Chem. Lett. 7 4218
[111] Smyth J R and Jacobsen S D 2006 Earth’s Deep Water Cycle ed Jacobsen S D and Van Der Lee S (Washington, DC: Wiley-Interscience) pp. 1–11
[80] Saleh G and Oganov A R 2016 Sci. Rep. 6 32486
[112] Fischer T P, Burnard P, Marty B, Hilton D R, Füri E, Palhol F, Sharp Z D and Mangasini F 2009 Nature 459 77
[81] Conway L J and Hermann A 2019 Geosciences 9 227
[113] Wood B J 1995 Science 268 74
[82] Kraus D, Chapman D A, Kritcher A L, Baggott R A, Bachmann B, Collins G W, Glenzer S H, Hawreliak J A, Kalantar D H, Landen O L, Ma T, Le Pape S, Nilsen J, Swift D C, Neumayer P, Falcone R W, Gericke D O and Döppner T 2016 Phys. Rev. E 94 011202
[114] Pearson D G, Brenker F E, Nestola F, McNeill J, Nasdala L, Hutchison M T, Matveev S, Mather K, Silversmit G, Schmitz S, Vekemans B and Vincze L 2014 Nature 507 221
[83] Kraus D, Vorberger J, Pak A, Hartley N J, Fletcher L B, Frydrych S, Galtier E, Gamboa E J, Gericke D O, Glenzer S H, Granados E, MacDonald M J, MacKinnon A J, McBride E E, Nam I, Neumayer P, Roth M, Saunders A M, Schuster A K, Sun P, van Driel T, Döppner T and Falcone R W 2017 Nat. Astron. 1 606
[115] Schmandt B, Jacobsen S D, Becker T W, Liu Z and Dueker K G 2014 Science 344 1265
[84] Hartley N J, Vorberger J, Döppner T, Cowan T, Falcone R W, Fletcher L B, Frydrych S, Galtier E, Gamboa E J, Gericke D O, Glenzer S H, Granados E, MacDonald M J, MacKinnon A J, McBride E E, Nam I, Neumayer P, Pak A, Rohatsch K, Saunders A M, Schuster A K, Sun P, van Driel T and Kraus D 2018 Phys. Rev. Lett. 121 245501
[116] Hwang H, Seoung D, Lee Y, Liu Z, Liermann H P, Cynn H, Vogt T, Kao C C and Mao H K 2017 Nat. Geosci. 10 947
[85] Pickard C J and Needs R J 2008 Nat. Mater. 7 775
[117] Stolper E 1982 Geochim. Cosmochim. Acta 46 2609
[86] Palasyuk T, Troyan I, Eremets M, Drozd V, Medvedev S, ZaleskiEjgierd P, Magos-Palasyuk E, Wang H, Bonev S A, Dudenko D and Naumov P 2014 Nat. Commun. 5 3460
[118] Williams Q and Hemley R J 2001 Annu. Rev. Earth Planet. Sci. 29 365
[87] Ninet S, Datchi F, Dumas P, Mezouar M, Garbarino G, Mafety A, Pickard C J, Needs R J and Saitta A M 2014 Phys. Rev. B 89 174103
[119] Tsuchiya J 2013 Geophys. Res. Lett. 40 4570
[88] Qian G R, Hu C H, Oganov A R, Zeng Q, Zhou H Y, Niu H, Hu C H, Oganov A R, Zeng Q and Zhou H Y 2016 Sci. Rep. 6 25947
[120] Nishi M, Irifune T, Tsuchiya J, Tange Y, Nishihara Y, Fujino K and Higo Y 2014 Nat. Geosci. 7 224
[121] Sano A, Ohtani E, Kondo T, Hirao N, Sakai T, Sata N, Ohishi Y and Kikegawa T 2008 Geophys. Res. Lett. 35 L03303
[89] Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys. 140 174712
[122] Zhong X, Hermann A, Wang Y and Ma Y 2016 Phys. Rev. B 94 224110
[90] Demarcus W C 1958 Astron. J. 63 2
[123] Verma A K, Modak P and Stixrude L 2018 Am. Mineral. 103 1906
[91] Bethkenhagen M, Meyer E R, Hamel S, Nettelmann N, French M, Scheibe L, Ticknor C, Collins L A, Kress J D, Fortney J J and Redmer R 2017 Astrophys. J. 848 67
[124] Hermann A and Mookherjee M 2016 Proc. Natl. Acad. Sci. 113 13971
[92] Loveday J S and Nelmes R J 2008 Phys. Chem. Chem. Phys. 10 937
[125] Kruger M B, Williams Q and Jeanloz R 1989 J. Chem. Phys. 91 5910
[93] Pruteanu C G, Ackland G J, Poon W C K and Loveday J S 2017 Sci. Adv. 3 e1700240
[126] Duffy T S, Meade C, Yingwei Fei, Ho-Kwang Mao and Hemley R J 1995 Am. Mineral. 80 222
[94] Loveday J S and Nelmes R J 2004 High Press. Res. 24 45
[127] Ibers J A, Kumamoto J and Snyder R G 1960 J. Chem. Phys. 33 1164
[95] Fortes A D and Choukroun M 2010 Space Sci. Rev. 153 185
[128] Lutz H D, Möller H and Schmidt M 1994 J. Mol. Struct. 328 121
[96] Naden Robinson V, Wang Y, Ma Y and Hermann A 2017 Proc. Natl. Acad. Sci. 114 9003
[129] Hermann A, Ashcroft N W and Hoffmann R 2014 J. Chem. Phys. 141 024505
[97] Naden Robinson V, Marqués M, Wang Y, Ma Y and Hermann A 2018 J. Chem. Phys. 149 234501
[130] Hermann A, Guthrie M, Nelmes R J and Loveday J S 2015 J. Chem. Phys. 143 244706
[98] Bethkenhagen M, Cebulla D, Redmer R and Hamel S 2015 J. Phys. Chem. A 119 10582
[131] Hermann A 2016 Phys. Chem. Chem. Phys. 18 16527
[99] Jiang X, Wu X, Zheng Z, Huang Y and Zhao J 2017 Phys. Rev. B 95 144104
[132] Liu Z, Botana J, Hermann A, Valdez S, Zurek E, Yan D, Lin H Q and Miao M S 2018 Nat. Commun. 9 951
[100] Del Rosso L, Celli M and Ulivi L 2016 Nat. Commun. 7 13394
[133] Sato T, Funamori N and Yagi T 2011 Nat. Commun. 2 345
[101] Strobel T A, Somayazulu M, Sinogeikin S V, Dera P and Hemley R J 2016 J. Am. Chem. Soc. 138 13786
[134] Shen G, Mei Q, Prakapenka V B, Lazor P, Sinogeikin S, Meng Y and Park C 2011 Proc. Natl. Acad. Sci. 108 6004
[102] Amos D M, Donnelly M E, Teeratchanan P, Bull C L, Falenty A, Kuhs W F, Hermann A and Loveday J S 2017 J. Phys. Chem. Lett. 8 4295
[135] Matsui M, Sato T and Funamori N 2014 Am. Mineral. 99 184
[103] Qian G R, Lyakhov A O, Zhu Q, Oganov A R and Dong X 2014 Sci. Rep. 4 5606
[136] Martinez-Canales M, Pickard C J and Needs R J 2012 Phys. Rev. Lett. 108 045704
[104] Song X, Yin K, Wang Y, Hermann A, Liu H, Lv J, Li Q, Chen C and Ma Y 2019 J. Phys. Chem. Lett. 10 2761
[137] Bartók A P, Payne M C, Kondor R and Csányi G 2010 Phys. Rev. Lett. 104 136403
[105] Kuhs W F, Hansen T C and Falenty A 2018 J. Phys. Chem. Lett. 9 3194
[106] Teeratchanan P and Hermann A 2015 J. Chem. Phys. 143 154507
[107] Liu H, Yao Y and Klug D D 2015 Phys. Rev. B 91 014102
[108] Liu C, Gao H, Wang Y, Needs R J, Pickard C J, Sun J, Wang H T and Xing D 2019 Nat. Phys. DOI:10.1038/s41567-019-0568-7
[109] Bai Y H, Liu Z, Botana J, Yan D D, Lin H Q, Sun J, Pickard C J, Needs R J and Miao M S 2019 Commun. Chem. 2 102
[110] Hirschmann M M 2006 Annu. Rev. Earth Planet. Sci. 34 629
[111] Smyth J R and Jacobsen S D 2006 Earth’s Deep Water Cycle ed Jacobsen S D and Van Der Lee S (Washington, DC: Wiley-Interscience) pp. 1–11
[112] Fischer T P, Burnard P, Marty B, Hilton D R, Füri E, Palhol F, Sharp Z D and Mangasini F 2009 Nature 459 77
[113] Wood B J 1995 Science 268 74
[114] Pearson D G, Brenker F E, Nestola F, McNeill J, Nasdala L, Hutchison M T, Matveev S, Mather K, Silversmit G, Schmitz S, Vekemans B and Vincze L 2014 Nature 507 221
[115] Schmandt B, Jacobsen S D, Becker T W, Liu Z and Dueker K G 2014 Science 344 1265
[116] Hwang H, Seoung D, Lee Y, Liu Z, Liermann H P, Cynn H, Vogt T, Kao C C and Mao H K 2017 Nat. Geosci. 10 947
[117] Stolper E 1982 Geochim. Cosmochim. Acta 46 2609
[118] Williams Q and Hemley R J 2001 Annu. Rev. Earth Planet. Sci. 29 365
[119] Tsuchiya J 2013 Geophys. Res. Lett. 40 4570
[120] Nishi M, Irifune T, Tsuchiya J, Tange Y, Nishihara Y, Fujino K and Higo Y 2014 Nat. Geosci. 7 224
[121] Sano A, Ohtani E, Kondo T, Hirao N, Sakai T, Sata N, Ohishi Y and Kikegawa T 2008 Geophys. Res. Lett. 35 L03303
[122] Zhong X, Hermann A, Wang Y and Ma Y 2016 Phys. Rev. B 94 224110
[123] Verma A K, Modak P and Stixrude L 2018 Am. Mineral. 103 1906
[124] Hermann A and Mookherjee M 2016 Proc. Natl. Acad. Sci. 113 13971
[125] Kruger M B, Williams Q and Jeanloz R 1989 J. Chem. Phys. 91 5910
[126] Duffy T S, Meade C, Yingwei Fei, Ho-Kwang Mao and Hemley R J 1995 Am. Mineral. 80 222
[127] Ibers J A, Kumamoto J and Snyder R G 1960 J. Chem. Phys. 33 1164
[128] Lutz H D, Möller H and Schmidt M 1994 J. Mol. Struct. 328 121
[129] Hermann A, Ashcroft N W and Hoffmann R 2014 J. Chem. Phys. 141 024505
[130] Hermann A, Guthrie M, Nelmes R J and Loveday J S 2015 J. Chem. Phys. 143 244706
[131] Hermann A 2016 Phys. Chem. Chem. Phys. 18 16527
[132] Liu Z, Botana J, Hermann A, Valdez S, Zurek E, Yan D, Lin H Q and Miao M S 2018 Nat. Commun. 9 951
[133] Sato T, Funamori N and Yagi T 2011 Nat. Commun. 2 345
[134] Shen G, Mei Q, Prakapenka V B, Lazor P, Sinogeikin S, Meng Y and Park C 2011 Proc. Natl. Acad. Sci. 108 6004
[135] Matsui M, Sato T and Funamori N 2014 Am. Mineral. 99 184
[136] Martinez-Canales M, Pickard C J and Needs R J 2012 Phys. Rev. Lett. 108 045704
[137] Bartók A P, Payne M C, Kondor R and Csányi G 2010 Phys. Rev. Lett. 104 136403
[1] Pressure-induced phase transition in transition metal trifluorides
Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Chin. Phys. B, 2022, 31(10): 106104.
[2] High-pressure-activated carbon tetrachloride decomposition
Chen Yuan-Zheng (陈元正), Zhou Mi (周密), Sun Mei-Jiao (孙美娇), Li Zuo-Wei (里佐威), Sun Cheng-Lin (孙成林). Chin. Phys. B, 2014, 23(2): 023302.
No Suggested Reading articles found!
Authors
  • Submit an article
  • Manuscript tracking
  • Call for papers
  • Scope
  • Instruction for authors
  • Copyright agreement
  • Templates
  • PACS
  • Flow chart
  • Author FAQs
    • Referees
  • Review policy
  • Referee login
  • Referee FAQs
  • Editor in chief login
  • Editor login
  • Office login
    • Browse
  • In press
  • Current issue
  • Previous issues
  • Special topics
  • Author index
  • Highlights
  • Annual highlights
  • View by fields
  • Top downloaded
  • SCI top cited
    • About
  • About CPB
  • Editorial board
  • Editorial Board of Young Scientists
  • SCI IF
  • Staff
  • Contact us
    • Copyright © Editorial Office of Chinese Physics B, All Rights Reserved.
    • Tel: 010-82649026   Fax: 010-82649027   E-mail: cpb@aphy.iphy.ac.cn
    • Sponsored by Institute of Physics, CAS & Chinese Physical Society
      Collaborating with IOP Publishing, UK in distribution