Precision density measurement of silicon

Henins, I.

doi:10.6028/jres.068a.050

Cited by 34 publications

(9 citation statements)

References 7 publications

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“…The DP predicts the densities of c-Si and a-Si consistent with literature. , The density of crystalline Si is 2.28 g/cm 3 at 298 K in DPMD simulations, very close to the experimental value of 2.33 g/cm 3 . The density of a-Si at 298 K from DPMD simulations is 2.27 g/cm 3 , consistent with 2.28 g/cm 3 from the QM calculation and experimental report. , The ReaxFF force field predicts the density of a-Si as 2.44 g/cm 3 .…”

Section: Resultssupporting

confidence: 83%

A Deep-Learning Potential for Crystalline and Amorphous Li–Si Alloys

Shi

et al. 2020

J. Phys. Chem. C

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This work investigates the ability of the deeplearning potential (DP) to describe structural, dynamic and energetic properties of crystalline and amorphous Li−Si alloys. Li− Si systems play an important role in the development of highenergy lithium ion batteries. One challenge in simulating Li−Si systems is to balance the proper description of complex Li−Si interactions and the system size. Molecular simulations implemented with DP provide a promising alternative to achieve this balance and enable us to investigate the fine details of Li−Si systems that the classical force fields cannot offer. We develop a DP for Li−Si systems with Li/Si ratio ranging from 0 to 4.2 based on a vast data set generated using the quantum mechanical calculations in an active learning procedure. Then we investigate the structural and dynamic properties of several crystalline and amorphous Li−Si systems using this developed DP. The DP can predict bulk densities, the radial distribution functions, and diffusivity of Li in amorphous Li−Si systems with an accuracy close to quantum mechanical calculations with the benefit of 20 times faster speed than the ab initio molecular dynamics simulations. Several issues related to the development of DP are also discussed.

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Section: Resultssupporting

confidence: 83%

A Deep-Learning Potential for Crystalline and Amorphous Li–Si Alloys

Shi

et al. 2020

J. Phys. Chem. C

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“…The former matches with the theoretical value for a SiO 2 compound 42 while the latter two only differ by 0.1% and a maximum of 2% with respect to the Si and Ge theoretical densities, respectively. 43,44 The above parameterization agrees with the respective nominal values indicated in Fig. 1a) and in ref.…”

Section: Crystengcomm Papersupporting

confidence: 89%

MROX 2.0: a software tool to explore quantum heterostructures by combining X-ray reflectivity and diffraction

Magalhães,

Cachim,

Correia

et al. 2023

CrystEngComm

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“…The density of the silicon was determined using the technique described by Henins (,1964). The average densities of both the [220] and the [111] oriented silicon blocks were observed to be the same, corresponding to a value of 2-3300(2) g cm -3 at 293 K. The value determined by Henins was 2.3290002 (7) gcm -3 at 298 K [or 2.3290875 g cm -3 at 293 K, assuming a coefficient of linear thermal expansion of 2.5 x 10 -6 as given by Kirby, Hahn & Rothrock (1972)].…”

Section: Characterization Of Specimen Setsmentioning

confidence: 99%

Problems associated with the measurement of X-ray attenuation coefficients. I. Silicon. Report of the International Union of Crystallography X-ray Attenuation Project

Creagh¹,

Hubbell²

1987

Acta Crystallogr A Found Crystallogr

161

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I. IntroductionX-ray attenuation coefficient measurements made on single-crystal silicon specimens by participants in the International Union of Crystallography X-ray Attenuation Project are presented for the energy range 8-60 keV. Twelve laboratories using eight different experimental configurations have provided data for analysis. A comparison is made between measurements using the different techniques at those characteristic wavelengths of interest to crystallographers.Comparison of these measurements with available theoretical cross sections suggests that a model in which the thermal diffuse scattering cross section is used instead of the Rayleigh scattering cross section for the calculation of the theoretical total scattering cross section gives better agreement with the experimental values. No basis was found for preferring one of three current theoretical tabulations of photoelectric absorption cross section over the others.* Present address:

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Precision density measurement of silicon

Cited by 34 publications

References 7 publications

A Deep-Learning Potential for Crystalline and Amorphous Li–Si Alloys

A Deep-Learning Potential for Crystalline and Amorphous Li–Si Alloys

MROX 2.0: a software tool to explore quantum heterostructures by combining X-ray reflectivity and diffraction

Problems associated with the measurement of X-ray attenuation coefficients. I. Silicon. Report of the International Union of Crystallography X-ray Attenuation Project

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