Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 from ab initio molecular dynamics simulations

Qiao, Chong; Guo, Y. R.; Wang, Songyou; Jia, Yu; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1039/D0CP00389A

Title: Origin of short- and medium-range order in supercooled liquid Ge₃Sb₂Te₆ from ab initio molecular dynamics simulations

Journal Article · Thu Apr 16 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/D0CP00389A· OSTI ID:1617023

^[1]; Guo, Y. R. ^[1];

^[2];

^[3];

^[4]; Ho, Kai-Ming ^[4]

Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center
Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center; Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
Henan Univ., Kaifeng, Henan (China). Key Lab. for Special Functional Materials of Ministry of Education and School of Materials Science and Engineering
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Phase-change materials such as Ge–Sb–Te compounds have attracted much attention due to their potential value in electrical data storage. In contrast to the amorphous and crystalline phases, supercooled liquids are far from being deeply understood despite their inevitable role in both amorphization and crystallization processes. To this end, we have studied the dynamics properties and structural characteristics of liquid and supercooled liquid Ge₃Sb₂Te₆ during the fast cooling process. As the temperature decreases, chemical bonds become more homogeneous, but coordination numbers of Ge, Sb and Te atoms change very little. Meanwhile, the structural order of short-range configuration is obviously enhanced. Further studies suggest that Ge-centered, Sb-centered and Te-centered configurations change to the more ordered defective octahedrons mainly by adjusting the bond-angle relationship and bond length, rather than just by changing the coordination environment. It is the more ordered octahedrons that promote the formation of medium-range order. Our findings provide a deep insight into the origin of local structural order in supercooled liquid Ge₃Sb₂Te₆, which is of great importance for the comprehensive understanding of amorphization and crystallization processes.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 11504332; 61427815; 11374055; AC02-07CH11358

OSTI ID:: 1617023

Alternate ID(s):: OSTI ID: 1616188

Report Number(s):: IS-J-10,201; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 17; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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References (54)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Structures of stable and metastable Ge ₂ Sb ₂ Te ₅ , an intermetallic compound in GeTe–Sb ₂ Te ₃ pseudobinary systems Matsunaga, Toshiyuki; Yamada, Noboru; Kubota, Yoshiki Acta Crystallographica Section B Structural Science, Vol. 60, Issue 6 https://doi.org/10.1107/S0108768104022906	journal	November 2004
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Non-volatile memory technologies: emerging concepts and new materials Bez, Roberto; Pirovano, Agostino Materials Science in Semiconductor Processing, Vol. 7, Issue 4-6 https://doi.org/10.1016/j.mssp.2004.09.127	journal	January 2004
Structural transformations of Ge2Sb2Te5 films studied by electrical resistance measurements Friedrich, I.; Weidenhof, V.; Njoroge, W. Journal of Applied Physics, Vol. 87, Issue 9 https://doi.org/10.1063/1.373041	journal	May 2000
Phase-change materials for rewriteable data storage Wuttig, Matthias; Yamada, Noboru Nature Materials, Vol. 6, Issue 11 https://doi.org/10.1038/nmat2009	journal	November 2007
Structural signature and transition dynamics of Sb ₂ Te ₃ melt upon fast cooling Guo, Y. R.; Dong, F.; Qiao, C. Physical Chemistry Chemical Physics, Vol. 20, Issue 17 https://doi.org/10.1039/C8CP00142A	journal	January 2018
Investigation of the optical and electronic properties of Ge2Sb2Te5 phase change material in its amorphous, cubic, and hexagonal phases Lee, Bong-Sub; Abelson, John R.; Bishop, Stephen G. Journal of Applied Physics, Vol. 97, Issue 9 https://doi.org/10.1063/1.1884248	journal	May 2005
Experimental and ab initio molecular dynamics study of the structure and physical properties of liquid GeTe Weber, Hans; Schumacher, Mathias; Jóvári, Pál Physical Review B, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRevB.96.054204	journal	August 2017
Designing crystallization in phase-change materials for universal memory and neuro-inspired computing Zhang, Wei; Mazzarello, Riccardo; Wuttig, Matthias Nature Reviews Materials, Vol. 4, Issue 3 https://doi.org/10.1038/s41578-018-0076-x	journal	January 2019
Reversible switching in phase-change materials Wełnic, Wojciech; Wuttig, Matthias Materials Today, Vol. 11, Issue 6 https://doi.org/10.1016/S1369-7021(08)70118-4	journal	June 2008
Evolution of short- and medium-range order in the melt-quenching amorphization of Ge ₂ Sb ₂ Te ₅ Qiao, Chong; Guo, Y. R.; Dong, F. Journal of Materials Chemistry C, Vol. 6, Issue 18 https://doi.org/10.1039/C8TC00549D	journal	January 2018
Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe Sosso, Gabriele C.; Colombo, Jader; Behler, Jörg The Journal of Physical Chemistry B, Vol. 118, Issue 47 https://doi.org/10.1021/jp507361f	journal	September 2014
Ab initio study of the structure and chemical bonding of stable Ge3Sb2Te6 Sa, Baisheng; Miao, Naihua; Zhou, Jian Physical Chemistry Chemical Physics, Vol. 12, Issue 7 https://doi.org/10.1039/b920990e	journal	January 2010
Topological Insulating in $GeTe / {Sb}_{2} {Te}_{3}$ Phase-Change Superlattice Sa, Baisheng; Zhou, Jian; Sun, Zhimei Physical Review Letters, Vol. 109, Issue 9 https://doi.org/10.1103/PhysRevLett.109.096802	journal	August 2012
The local structural differences in amorphous Ge-Sb-Te alloys Qiao, Chong; Guo, Y. R.; Wang, J. J. Journal of Alloys and Compounds, Vol. 774 https://doi.org/10.1016/j.jallcom.2018.10.011	journal	February 2019
Changes in Electronic Structure and Chemical Bonding upon Crystallization of the Phase Change Material ${GeSb}_{2} {Te}_{4}$ Klein, A.; Dieker, H.; Späth, B. Physical Review Letters, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevLett.100.016402	journal	January 2008
Structural investigation of Ge3Sb2Te6, an intermetallic compound in the GeTe–Sb2Te3 homologous series Matsunaga, Toshiyuki; Kojima, Rie; Yamada, Noboru Applied Physics Letters, Vol. 90, Issue 16 https://doi.org/10.1063/1.2728030	journal	April 2007
Electronic Switching in Phase-Change Memories Pirovano, A.; Lacaita, A. L.; Benvenuti, A. IEEE Transactions on Electron Devices, Vol. 51, Issue 3 https://doi.org/10.1109/TED.2003.823243	journal	March 2004
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems Le Roux, Sébastien; Jund, Philippe Computational Materials Science, Vol. 49, Issue 1 https://doi.org/10.1016/j.commatsci.2010.04.023	journal	June 2010
Catching structural transitions in liquids Rao, Feng; Zhang, Wei; Ma, Evan Science, Vol. 364, Issue 6445 https://doi.org/10.1126/science.aax6333	journal	June 2019
Insights into the structure of the stable and metastable ${(GeTe)}_{m} {({Sb}_{2} {Te}_{3})}_{n}$ compounds Da Silva, Juarez L. F.; Walsh, Aron; Lee, Hosun Physical Review B, Vol. 78, Issue 22 https://doi.org/10.1103/PhysRevB.78.224111	journal	December 2008
Aging mechanisms in amorphous phase-change materials Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8467	journal	June 2015
ENGINEERING: Phase-Change Materials for Electronic Memories Atwood, G. Science, Vol. 321, Issue 5886 https://doi.org/10.1126/science.1160231	journal	July 2008
Microscopic origin of the fast crystallization ability of Ge–Sb–Te phase-change memory materials Hegedüs, J.; Elliott, S. R. Nature Materials, Vol. 7, Issue 5 https://doi.org/10.1038/nmat2157	journal	March 2008
Atomistic cluster alignment method for local order mining in liquids and glasses Fang, X. W.; Wang, C. Z.; Yao, Y. X. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184204	journal	November 2010
Femtosecond x-ray diffraction reveals a liquid–liquid phase transition in phase-change materials Zalden, Peter; Quirin, Florian; Schumacher, Mathias Science, Vol. 364, Issue 6445 https://doi.org/10.1126/science.aaw1773	journal	June 2019
Crystalline GeTe-based phase-change alloys: Disorder in order Krbal, Milos; Kolobov, Alexander V.; Fons, Paul Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.045212	journal	July 2012
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Phase-change memories Lacaita, Andrea L.; Wouters, Dirk J. physica status solidi (a), Vol. 205, Issue 10 https://doi.org/10.1002/pssa.200723561	journal	October 2008
Fast crystallization of chalcogenide glass for rewritable memories Sun, Zhimei; Zhou, Jian; Blomqvist, Andreas Applied Physics Letters, Vol. 93, Issue 6 https://doi.org/10.1063/1.2967742	journal	August 2008
Disorder Control in Crystalline GeSb ₂ Te ₄ Using High Pressure Xu, Ming; Zhang, Wei; Mazzarello, Riccardo Advanced Science, Vol. 2, Issue 8 https://doi.org/10.1002/advs.201500117	journal	June 2015
First-principles study of liquid and amorphous ${Sb}_{2} {Te}_{3}$ Caravati, S.; Bernasconi, M.; Parrinello, M. Physical Review B, Vol. 81, Issue 1 https://doi.org/10.1103/PhysRevB.81.014201	journal	January 2010
Crystal structure of GeTe and Ge2Sb2Te5 meta-stable phase Nonaka, Toshihisa; Ohbayashi, Gentaro; Toriumi, Yoshiharu Thin Solid Films, Vol. 370, Issue 1-2 https://doi.org/10.1016/S0040-6090(99)01090-1	journal	July 2000
Relationship between structural order and the anomalies of liquid water Errington, Jeffrey R.; Debenedetti, Pablo G. Nature, Vol. 409, Issue 6818 https://doi.org/10.1038/35053024	journal	January 2001
Structure of Phase Change Materials for Data Storage Sun, Zhimei; Zhou, Jian; Ahuja, Rajeev Physical Review Letters, Vol. 96, Issue 5 https://doi.org/10.1103/PhysRevLett.96.055507	journal	February 2006
Ab Initio Computer Simulation of the Early Stages of Crystallization: Application to ${Ge}_{2} {Sb}_{2} {Te}_{5}$ Phase-Change Materials Lee, T. H.; Elliott, S. R. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.145702	journal	September 2011
Resonant bonding in crystalline phase-change materials Shportko, Kostiantyn; Kremers, Stephan; Woda, Michael Nature Materials, Vol. 7, Issue 8 https://doi.org/10.1038/nmat2226	journal	July 2008
Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing Rao, Feng; Ding, Keyuan; Zhou, Yuxing Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao3212	journal	November 2017
(GeTe) _x -(Sb ₂ Te ₃ ) _{1- x} phase-change thin films as potential thermoelectric materials Sittner, Ernst-Roland; Siegert, Karl Simon; Jost, Peter physica status solidi (a), Vol. 210, Issue 1 https://doi.org/10.1002/pssa.201228397	journal	September 2012
Electrical performance of phase change memory cells with Ge ₃ Sb ₂ Te ₆ deposited by molecular beam epitaxy Boschker, Jos E.; Boniardi, Mattia; Redaelli, Andrea Applied Physics Letters, Vol. 106, Issue 2 https://doi.org/10.1063/1.4906060	journal	January 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Reversible Optical Switching of Infrared Antenna Resonances with Ultrathin Phase-Change Layers Using Femtosecond Laser Pulses Michel, Ann-Katrin U.; Zalden, Peter; Chigrin, Dmitry N. ACS Photonics, Vol. 1, Issue 9 https://doi.org/10.1021/ph500121d	journal	September 2014
Structural investigation of ${GeSb}_{2} {Te}_{4} :$ A high-speed phase-change material Matsunaga, Toshiyuki; Yamada, Noboru Physical Review B, Vol. 69, Issue 10 https://doi.org/10.1103/PhysRevB.69.104111	journal	March 2004
Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials ${Ge}_{2} {Sb}_{2} {Te}_{5}$ and GeTe Akola, J.; Jones, R. O. Physical Review B, Vol. 76, Issue 23 https://doi.org/10.1103/PhysRevB.76.235201	journal	December 2007
Structural study on amorphous and crystalline state of phase change material Upadhyay, M.; Murugavel, S.; Anbarasu, M. Journal of Applied Physics, Vol. 110, Issue 8 https://doi.org/10.1063/1.3653265	journal	October 2011
Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials Caravati, S.; Bernasconi, M.; Kühne, T. D. Applied Physics Letters, Vol. 91, Issue 17 https://doi.org/10.1063/1.2801626	journal	October 2007
Pressure induced short-range structural changes in supercooled liquid Ge2Sb2Te5 Qiao, Chong; Guo, Y. R.; Wang, J. J. Journal of Non-Crystalline Solids, Vol. 503-504 https://doi.org/10.1016/j.jnoncrysol.2018.10.028	journal	January 2019
Intrinsic complexity of the melt-quenched amorphous Ge $_{2}$ Sb $_{2}$ Te $_{5}$ memory alloy Krbal, M.; Kolobov, A. V.; Fons, P. Physical Review B, Vol. 83, Issue 5 https://doi.org/10.1103/PhysRevB.83.054203	journal	February 2011
Bonding Nature of Local Structural Motifs in Amorphous GeTe Deringer, Volker L.; Zhang, Wei; Lumeij, Marck Angewandte Chemie International Edition, Vol. 53, Issue 40 https://doi.org/10.1002/anie.201404223	journal	July 2014
Phase-change random access memory: A scalable technology Raoux, S.; Burr, G. W.; Breitwisch, M. J. IBM Journal of Research and Development, Vol. 52, Issue 4.5 https://doi.org/10.1147/rd.524.0465	journal	July 2008
Atomic-scale structure of the glassy ${Ge}_{2} {Sb}_{2} {Te}_{5}$ phase change material: A quantitative assessment via first-principles molecular dynamics Bouzid, Assil; Ori, Guido; Boero, Mauro Physical Review B, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevB.96.224204	journal	December 2017
Characterization of supercooled liquid Ge2Sb2Te5 and its crystallization by ultrafast-heating calorimetry Orava, J.; Greer, A. L.; Gholipour, B. Nature Materials, Vol. 11, Issue 4 https://doi.org/10.1038/nmat3275	journal	March 2012
Local order in amorphous ${Ge}_{2} {Sb}_{2} {Te}_{5}$ and $Ge {Sb}_{2} {Te}_{4}$ Jóvári, P.; Kaban, I.; Steiner, J. Physical Review B, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevB.77.035202	journal	January 2008

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