Sub-picosecond dynamics in liquid Si

Hosokawa, Shinya; Pilgrim, W.‐C.; Kawakita, Yukinobu; Ohshima, Kaori; Takeda, Shin‐ichi; Ishikawa, Daisuke; Tsutsui, Satoshi; Tanaka, Yoshikazu; Baron, Alfred Q. R.

doi:10.1088/0953-8984/15/40/l03

Cited by 33 publications

(42 citation statements)

References 29 publications

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“…9, the Z(t) obtained by applying Eq. (15) is in excellent agreement with the Z(t) given by the OF-AIMD simulation; therefore it may be reliably used to get deeper insight into the behavior of the Z(t) by analyzing the separate contributions Z l (t) and Z t (t) to the integral (15).…”

Section: Single-particle Dynamicsmentioning

confidence: 57%

“…Indeed, the calculation of the dynamical properties in l-Si has been the main aim of the present calculations which, incidentally were spurred by recent IXS data 14,15 . Moreover, we stress that this is the first ab-initio study on the dynamical properties of l-Si.…”

Section: Discussionmentioning

confidence: 99%

“…Experimental investigations of the dynamic structure of l-Si have been hampered by the large adiabatic sound speed ( ≈ 4000 m/s), which prevents the use of the inelastic thermal neutron scattering (INS) technique for investigating the collective excitations for small q-values. Nevertheless, the dynamical structure of l-Si near the triple point has been investigated recently by Hosokawa et al 14,15 using high-resolution inelastic X-ray scattering (IXS) which has no such kinematic restrictions. The measurements by Hosokawa et al investigated the wavevector regions 0.02Å −1 ≤ q ≤ 1.3Å −1 [14] and 0.02Å −1 ≤ q ≤ 2.96Å −1 [15] and several dynamical features already observed in the liquid alkali metals were found, such as the existence of collective excitations up to q-values around 0.5 q p (where q p is the main peak's position of S(q)), along with a positive dispersion in the adiabatic sound velocity with respect to the hydrodynamic value.…”

Section: 17mentioning

confidence: 99%

“…Figure 6 shows the experimental data for Γ(q), which at low q values is ∝ q 2 (hydrodynamic limit) but departs from it as q increases 14,15 . The figure also includes the Γ(q) obtained from the simulation, which agrees fairly well with the experiment.…”

Section: Collective Dynamicsmentioning

confidence: 99%

“…Si is an interesting material with many peculiar properties which, along with its technological importance, has stimulated intensive theoretical 2,3,4,5,6,7,8,9 and experimental 10,11,12,13,14,15 work. Its high-density forms include the crystalline, amorphous and liquid phases with the former two being covalently bonded and semiconducting and the latter one metallic.…”

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confidence: 99%

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Structural and dynamical properties of liquid Si: An Orbital-free molecular dynamics study

2006

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Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free ab-initio molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and neutron diffraction data. The dynamical structure shows collective density excitations with an associated dispersion relation which closely follows recent experimental data. It is found that liquid silicon can not sustain the propagation of shear waves which can be related to the power spectrum of the velocity autocorrelation function. Accurate estimates have also been obtained for several transport coefficients. The overall picture is that the dynamic properties have many characteristics of the simple liquid metals although some conspicuous differences have been found.

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Section: Single-particle Dynamicsmentioning

confidence: 57%

Section: Discussionmentioning

confidence: 99%

Section: 17mentioning

confidence: 99%

Section: Collective Dynamicsmentioning

confidence: 99%

mentioning

confidence: 99%

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Structural and dynamical properties of liquid Si: An Orbital-free molecular dynamics study

2006

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Liquid‐vapor phase relations in the Si‐O system: A calorically constrained van der Waals‐type model

Connolly

2016

JGR Planets

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This work explores the use of several van der Waals (vW)‐type equations of state (EoS) for predicting vaporous phase relations and speciation in the Si‐O system, with emphasis on the azeotropic boiling curve of SiO2‐rich liquid. Comparison with the observed Rb and Hg boiling curves demonstrates that prediction accuracy is improved if the a‐parameter of the EoS, which characterizes vW forces, is constrained by ambient pressure heat capacities. All EoS considered accurately reproduce metal boiling curve trajectories, but absent knowledge of the true critical compressibility factor, critical temperatures remain uncertain by ~500 K. The EoS plausibly represent the termination of the azeotropic boiling curve of silica‐rich liquid by a critical point across which the dominant Si oxidation state changes abruptly from the tetravalent state characteristic of the liquid to the divalent state characteristic of the vapor. The azeotropic composition diverges from silica toward metal‐rich compositions with increasing temperature. Consequently, silica boiling is divariant and atmospheric loss after a giant impact would enrich residual silicate liquids in reduced silicon. Two major sources of uncertainty in the boiling curve prediction are the heat capacity of silica liquid, which may decay during depolymerization from the near‐Dulong‐Petit limit heat capacity of the ionic liquid to value characteristic of the molecular liquid, and the unknown liquid affinity of silicon monoxide. Extremal scenarios for these uncertainties yield critical temperatures and compositions of 5200–6200 K and Si1.1O2–Si1.4O2. The lowest critical temperatures are marginally consistent with shock experiments and are therefore considered more probable.

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