First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures

Keywords

Tetragonal crystal system, Phase transition, Condensed matter physics, Materials science, Energy (signal processing)

References

• Elastic anomalies in minerals due to structural phase transitionsMichael A. Carpenter, Ekhard K. H. Salje — 1998
• Silica : physical behavior, geochemistry and materials applicationsPeter J. Heaney, C. T. Prewitt, G. V. Gibbs — 1994
• Strength and elasticity of SiO2 across the stishovite-CaCl2-type structural phase boundary.S. R. Shieh, T. S. Duffy, Baosheng Li — 2002
• Projector augmented-wave method.Peter E. Blöchl — 1994
• On elasticity under pressureGyeol Ko, N. A. Smirnov — 2004
• From ultrasoft pseudopotentials to the projector augmented-wave methodGeorg Kresse, Daniel P. Joubert — 1999
• Generalized Gradient Approximation Made Simple.John P. Perdew, Kieron Burke, Matthias Ernzerhof — 1996
• First-Principles Determination of the Soft Mode in Cubic ZrO 2K. Parliński, Z. Q. Li, Yoshiyuki Kawazoe — 1997
• A new, post-stishovite highpressure polymorph of silicaYoshihiko Tsuchida, Takehiko Yagi — 1989
• Pressure-induced landau-type transition in stishoviteD. Andrault, G. Fiquet, François Guyot — 1998
• Transformation of stishovite to a denser phase at lower-mantle pressuresKathleen J. Kingma, R. E. Cohen, Russell J. Hemley — 1995
• Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setGeorg Kresse, J. Furthmüller — 1996
• Structural stability of silica at high pressures and temperaturesArtem R. Oganov, M. J. Gillan, G. D. Price — 2005
• Structural evolution of rutile-type and CaCl2-type germanium dioxide at high pressureJulien Haines, J. M. L�ger, C. Chateau — 2000
• High‐pressure elasticity of stishovite and the P42/mnm ⇌ Pnnm phase transitionMichael A. Carpenter, Russell J. Hemley, Ho‐kwang Mao — 2000
• The Pressure-induced Ferroelastic Phase-transition of Sio2 StishoviteChangyol Lee, Xavier Gonze — 1995
• First principles determination of the phase boundaries of high‐pressure polymorphs of silicaTaku Tsuchiya, Razvan Caracas, Jun Tsuchiya — 2004
• SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONSHendrik J. Monkhorst, J.D. Pack — 1976
• Ab initio elasticity of three high‐pressure polymorphs of silicaBijaya B. Karki, Lars Stixrude, Jason Crain — 1997
• Ab initio molecular dynamics for liquid metals.Georg Kresse — 1995

Cited by

• Atomistic and finite element modeling of zirconia for thermal barrier coating applicationsYi Zhang — 2014
• Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphideAndrew J. Guswa, A. L. Rhodes — 2014
• Structural and electronic properties of silicene on MgX₂ (X = Cl, Br, and I).Carmen Rábanos Faci — 2014
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles.José Francisco Escudero Moratalla — 2014
• Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides.Julian Le Grand, David Chater — 2015
• High-efficient thermoelectric materials: The case of orthorhombic IV-VI compoundsRakhmat Bowo Suharto — 2015
• Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3N structure.Manh Cuong Nguyen, Khang Hoang, Cai‐Zhuang Wang — 2016
• High-coverage stable structures of 3d transition metal intercalated bilayer graphene.Lotta Vigur, Katarina Finnberg — 2016
• Phase engineering of MoS2 through GaN/AlN substrate coupling and electron doping.Bin Ouyang, Pengfei Ou, Yongjie Wang — 2016
• Novel hybrid C/BN two-dimensional heterostructuresManel Martínez — 2017
• Revisiting the Si-Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques.雄騎 松四, 幸 若狭, 浩之 松崎 — 2017
• Strain tuning of electronic properties of various dimension elemental tellurium with broken screw symmetryXiong‐Xiong Xue, Yexin Feng, Lei Liao — 2018
• Oxygen conduction mechanism in Ca3Fe2Ge3O12 garnet-type oxideJoohwi Lee, Nobuko Ohba, Ryoji Asahi — 2019
• Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO_3 Ultrathin Films.Silvia Levín — 2019
• Cp-Graphyne: A Low-Energy Graphyne Polymorph with Double Distorted Dirac PointsArantza Llorente Pérez — 2017
• Unexpected Stoichiometries in Mg-O System under High PressureQiang Zhu, Artem R. Oganov, Andriy O. Lyakhov — 2012
• Superhard polymorphs of diamond-like BC7Hanyu Liu, Quan Li, Li Zhu — 2011
• Experimental and theoretical study of carbides in the Co-Cr-C system : Structure, alloying and stabilityBartek Kaplan — 2014
• Physical properties of tetragonal transition-metal borides Nb2MB2 (M = Mo, W, Re or Os) with a new superstructureXiaofeng Li, Yaping Tao, Ziyu Hu — 2015
• Design of Transition-Metal Nitride Thin Films for ThermoelectricsSit Kerdsongpanya — 2015

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