Structural Investigation of Disordered Materials Liquids and Amorphous Solids

Waseda, Yoshio

doi:10.1142/9789812831576_0001

Cited by 52 publications

(142 citation statements)

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“…Most notably, there is a shoulder on the high-k side of the principal peak, which is believed to arise from residual short-range tetrahedral order persisting into the liquid phase just above melting. We also show the experimental results of Waseda et al [33]; agreement between simulation and experiment is good, and in particular the shoulder seen in experiment is also present in both calculated curves (as observed also in previous simulations).…”

Section: Resultssupporting

confidence: 89%

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

et al. 2003

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We calculate the dynamic structure factor S(k, ω) of liquid Ge (ℓ-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to about 16 ps. The calculated liquid S(k, ω) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k, ω) is in qualitative agreement with that obtained experimentally by Ma- * Present address:

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Section: Resultssupporting

confidence: 89%

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

et al. 2003

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“…Journal of Geophysical Research: Solid Earth of the liquid Fe-23 at.% H show same basic structure as liquid Fe, and incorporation of H expands the r 1 distance of liquid Fe. In addition, liquid Fe-P alloys also show monotonous feature of S(Q) similar to that of liquid Fe and exhibit increase of the r 1 distance with increasing P content at ambient pressure (Waseda, 1980). These data imply interstitial incorporation of H and P in liquid Fe, similar to those of C and small amount of S, which may cause decrease of V P as same as liquid Fe-C and Fe-S alloys.…”

Section: 1029/2018jb015456mentioning

confidence: 65%

“…Among the liquid Fe-light element alloys, structures of liquid Fe-S alloys have been studied most. It is widely known that liquid FeS (Fe-50 at.% S) exhibits poorly organized structure Urakawa et al, 1998) in contrast to simple hard-sphere structure of liquid Fe (e.g., Waseda, 1980). It is considered that incorporation of S atom in liquid Fe breaks intermediate range order in liquid Fe Morard et al, 2007Morard et al, , 2008Sanloup et al, 2002;Urakawa et al, 1998).…”

Section: Introductionmentioning

confidence: 99%

Effect of Silicon, Carbon, and Sulfur on Structure of Liquid Iron and Implications for Structure‐Property Relations in Liquid Iron‐Light Element Alloys

Shibazaki

Kono

2018

JGR Solid Earth

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Planetary cores are considered to be composed of iron (Fe) and light elements. Extensive studies on structure and properties of crystalline Fe‐light element alloys have been carried out to discuss composition and structure of the solid inner core. In contrast, structure and properties of liquid Fe‐light element alloys, which are important to discuss nature and dynamics of the liquid outer core, remain poorly understood. Here we conducted series of liquid structure measurements to systematically understand effect of silicon (Si), carbon (C), and sulfur (S) on structure of liquid Fe. We found that incorporation of Si in liquid Fe shortens the nearest (r1) and second (r2) neighbor distances, while incorporation of C and small amount of S expands these distances. The different structural behavior is interpreted in view of different light‐element incorporation mechanisms: substitutional incorporation of Si and interstitial incorporation of C and S. All light elements lower density of liquid Fe regardless of shortening or expansion of the r1 and r2 distances, while P‐wave velocities of liquid Fe‐light element alloys show linear increase with shortening of the r1 and r2. The different light‐element incorporation behavior in the structure of liquid Fe and the resultant variation in the properties of liquid Fe‐light element alloys should be important in understanding behavior of liquid Fe‐light element alloys in the planetary cores.

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“…Liquid Fe 3 C density at 1 atm corresponds to data of Takeuchi [1966]. Shaded curves show the fitting using Birch-Murnaghan EOS for both solid and liquid in case of K′ = 4. ambient pressure [Waseda, 1980] and at high pressure [Urakawa et al, 1998;Sanloup et al, 2002]. These interstitial atoms modify the local structure of liquid iron, which is reported to have a mixture of body-centered cubic (bcc)-like and face-centered cubic (fcc)-like structures at 5 GPa and up to 2300 K [Sanloup et al, 2000b], and increase the Fe-Fe nearest-neighbor distance by their interstitial occupancy.…”

Section: Effect Of Light Elements On Compressibility Of Liquid Ironmentioning

confidence: 99%

Density measurement of Fe₃C liquid using X‐ray absorption image up to 10 GPa and effect of light elements on compressibility of liquid iron

et al. 2010

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Density of liquid iron alloy under high pressure is important to constrain the amount of light elements in the Earth’s core. Density measurement of solid and liquid Fe3C was performed using X‐ray absorption image technique up to 9.5 GPa and 1973 K. Density of liquid Fe3C increases from 6.94 g/cm3 to 7.38 g/cm3 with a pressure of 3.6–9.5 GPa at 1973 K. The bulk modulus of liquid Fe3C is obtained to be 50 ± 7 GPa at 1973 K. The effect of carbon on the compressibility of liquid iron is similar to that of sulfur, which significantly decreases the bulk modulus of liquid iron. Since carbon dissolution into liquid iron causes reduction of ρ and K0T, carbon could be excluded from the candidates of alloying light elements in the Earth’s outer core.

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Structural Investigation of Disordered Materials Liquids and Amorphous Solids

Cited by 52 publications

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Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

Effect of Silicon, Carbon, and Sulfur on Structure of Liquid Iron and Implications for Structure‐Property Relations in Liquid Iron‐Light Element Alloys

Density measurement of Fe₃C liquid using X‐ray absorption image up to 10 GPa and effect of light elements on compressibility of liquid iron

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Structural Investigation of Disordered Materials Liquids and Amorphous Solids

Cited by 52 publications

References 0 publications

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

Dynamic structure factor of liquid and amorphous Ge fromab initiosimulations

Effect of Silicon, Carbon, and Sulfur on Structure of Liquid Iron and Implications for Structure‐Property Relations in Liquid Iron‐Light Element Alloys

Density measurement of Fe3C liquid using X‐ray absorption image up to 10 GPa and effect of light elements on compressibility of liquid iron

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Density measurement of Fe₃C liquid using X‐ray absorption image up to 10 GPa and effect of light elements on compressibility of liquid iron