Experimental study of the crystal stability and equation of state of Si to 248 GPa

Duclos, Steven J.; Vohra, Yogesh K.; Ruoff, Arthur L.

doi:10.1103/physrevb.41.12021

Cited by 174 publications

(117 citation statements)

References 17 publications

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“…Prior research performed by Vaidya et al 52) provided continuous data up to 4.5 GPa by a static method in a piston cylinder apparatus. Individual data (Duclos et al, 43) Yin et al, 50) Chang et al, 51) and McMahon et al 71) ) are also implemented in the assessment and the assessed curve of the pressure dependence of the molar volume for diamondSi using the Brosh EOS agrees well with these at room temperature as shown in Fig. 8 (a).…”

Section: Siliconsupporting

confidence: 64%

“…Apart from aluminum, for which the fcc structure remains unchanged up to 100 GPa at room temperature, a phase transformation from diamond Si to ¢Sn at around 12 GPa has been corroborated according to the literature (Duclos et al, 43) Yang et al, 44) Bundy, 45) Voronin et al, 46) Olijnyk et al, 48) Yin et al, 50) and McMahon et al 71) ). In this case, Fig.…”

Section: Siliconsupporting

confidence: 52%

“…14. Duclos et al 43) performed in situ energy-dispersive x-ray diffraction experiments to determine the volume of metastable structures of Si to extreme pressures. The extrapolated value is subsequently compared with the value derived from binary solid-solutions and a very good agreement is reached.…”

Section: Aluminumsilicon Binary Systemmentioning

confidence: 99%

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Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems

Liu

Oikawa

2014

Mater. Trans.

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This article reports the thermodynamic assessment of the temperature and pressure dependence of the molar volume of AlSi binary systems, as well as PT unary and high pressure binary phase diagrams based on the CALPHAD methodology. The molar volumes of stable fcc Al, diamondSi, and liquid phases as a function of temperature were directly assessed from the data reported in the literature whereas that of metastable fccSi was determined by extrapolating composition dependent volume data for AlSi and CuSi fcc solid solutions through extrapolation to pure Si at atmospheric pressure. The Brosh equation of state, which incorporates the quasi-harmonic model, was implemented to avoid spurious estimations of negative heat capacity and thermal expansion at high pressure; it was subsequently used to predict the corresponding values for these properties. Additionally, the temperature and composition dependence of the molar volume as well as phase diagrams for the binary system at high pressure were calculated. Good agreement was reached between calculated results and experimentally estimated thermodynamic values.

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Section: Siliconsupporting

confidence: 64%

Section: Siliconsupporting

confidence: 52%

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Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems

Liu

Oikawa

2014

Mater. Trans.

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“…It transforms from the cubic diamond to the β-Sn phase at 11.7 GPa, followed by the Imma phase, primitive hexagonal (ph), orthorhombic, hexagonal closed packed (hcp), and face centered cubic (fcc) phases at respectively 13.2, 15.4, 38, 42, and 79 GPa. [67][68][69] Upon pressure release the ph and β-Sn phases are observed, but the diamond phase is not recovered upon full release of the pressure.…”

Section: Results: Pressure-induced Transformations In Silicon Nanmentioning

confidence: 99%

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Corsini

Greco

Hine

et al. 2013

The Journal of Chemical Physics

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We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

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“…Above 42 GPa, silicon transforms to hcp Si-VII which is followed by an fcc phase Si-VIII above 78 GPa [56]. Upon decompression, a metastable phase of so-called BC8 silicon (often also named g-silicon) is formed which is characterized by a distorted tetrahedral coordination (Fig.…”

Section: Silicon and Germanium (Tetrels)mentioning

confidence: 99%

Metallic high-pressure modifications of main group elements

Schwarz¹

2004

Zeitschrift Für Kristallographie - Crystalline Materials

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Abstract. The high-pressure structural chemistry of main group elements in the metallic state is reviewed under consideration of more recent determinations of atomic arrangements with to some extend unexpected complexity. Following the concept of the pressure-coordination rule, the number of nearest neighbours is employed as a guiding quantity to reveal systematic trends. Violations of the rule will be mainly discussed in the light of electronic ground state changes upon compression.

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Experimental study of the crystal stability and equation of state of Si to 248 GPa

Cited by 174 publications

References 17 publications

Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems

Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Metallic high-pressure modifications of main group elements

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Experimental study of the crystal stability and equation of state of Si to 248 GPa

Cited by 174 publications

References 17 publications

Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al&ndash;Si Systems

Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al&ndash;Si Systems

Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

Metallic high-pressure modifications of main group elements

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Product

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Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems

Assessment of Temperature and Pressure Dependence of Molar Volume and Phase Diagrams of Binary Al–Si Systems