<i>ISAACS</i>– interactive structure analysis of amorphous and crystalline systems

Roux, Sébastien Le; Petkov, Valeri

doi:10.1107/s0021889809051929

Cited by 280 publications

(141 citation statements)

References 18 publications

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“…However, it is more accurate to quantitatively evaluate the degree of agreement between the experimental and 24 calculated spectra. As will be demonstrated in this paper, even if all the above precautions are accounted for there 25 still no guarantee that the selected interatomic potential will behave adequately when this potential is used in the 26 simulation of properties other than static structures. …”

Section: Introductionmentioning

confidence: 99%

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Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Afify

Mountjoy

Haworth

2017

Computational Materials Science

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This paper presents an approach to judge the quality of classical interatomic potentials used in molecular dynamics simulations of glasses. The static structure and dynamical properties of amorphous SiO 2 were simulated by classical molecular dynamics using a series of well known interatomic potentials. Theoretical X-ray and neutron structure factors and effective neutron-weighted vibrational density of states of amorphous SiO 2 were computed from the obtained atomistic configurations and quantitatively compared to experimental results. The interatomic potential which best reproduced the experimental X-ray and neutron scattering data severely failed to reproduce the experimental vibrational density of states of amorphous SiO 2 . It is found that only the potential developed by van Beest, Kramer, and van Santen (BKS) was able to adequately reproduce both static structure and dynamical properties of amorphous SiO 2 . Thus, the fact that an interatomic potential is able to properly reproduce static structures of amorphous systems should not be considered as a basis to use this potential to simulate other properties of these systems.

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Section: Introductionmentioning

confidence: 99%

“…The X-ray and neutron static structure factors S (Q) were calculated using the ISAACS code [25]. To calculate the number density [10].…”

mentioning

confidence: 99%

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Afify

Mountjoy

Haworth

2017

Computational Materials Science

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“…The neutron diffraction results S N (Q) are shown in Supplementary Material. The calculated results were analyzed for trajectories by a DFT-MD simulation at 300 K using the ISAACS program (Le Roux and Petkov, 2010). We determined the experimental data based on the previous work of Ohara et al (2016).…”

Section: Amorphous Structuresmentioning

confidence: 99%

Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

Baba

Kawamura

2016

Front. Energy Res.

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Lithium thiophosphate-based materials are attractive as solid electrolytes in all-solidstate lithium batteries because glass or glass-ceramic structures of these materials are associated with very high conductivity. In this work, we modeled lithium thiophosphates with amorphous structures and investigated Li + mobilities by using molecular dynamics calculations based on density functional theory (DFT-MD). The structures of xLi 2 S-(100 − x)P 2 S 5 (x = 67, 70, 75, and 80) were created by randomly identifying appropriate compositions of Li + , PS The implication is that these amorphous structures are metastable. There was good agreement between calculated and experimental structure factors determined from X-ray scattering. The differences between the structure factors of amorphous structures were small, except for the first sharp diffraction peak, which was affected by the environment between Li and S atoms. Li + diffusion coefficients obtained from DFT-MD calculations at various temperatures for picosecond simulation times were on the order of 10 −3 -10 −5 Å 2 /ps. Ionic conductivities evaluated by the Nernst-Einstein relationship at 298.15 K were on the order of 10 −5 S/cm. The ionic conductivity of the amorphous structure with x = 75 was the highest among the amorphous structures because there was a balance between the number density and diffusibility of Li + . The simulations also suggested that isolated S atoms suppress Li + migration.

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“…Again, the phasing at high Q for the Bush et al The analysis of the MD and RMC configurations was carried out using the ISAACS structure analysis program [47]. A detailed analysis of the MD configuration gives a coordination number of 4.1(1) and 4.4(1) for the Al-O and Ti-O correlations, respectively, when the upper limit of integration is taken as 2.2Å.…”

Section: -6mentioning

confidence: 99%

Structure of Ba-Ti-Al-O glasses produced by aerodynamic levitation and laser heating

Kidkhunthod¹,

Skinner

Barnes³

et al. 2014

Phys. Rev. B

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Ba 0.09 Al 0.18 Ti 0.12 O 0.61 glasses have been produced by aerodynamic levitation and laser heating. Neutron diffraction, x-ray diffraction, x-ray absorption spectroscopy, molecular dynamics simulation, and reverse Monte Carlo refinement methods have been used to obtain a detailed atomistic structural model of the glass. This model has been used to investigate its atomic coordination and network structure. It is found that the Al atoms are almost exclusively fourfold tetrahedrally coordinated to oxygen atoms. In contrast, the Ti atoms coordinate to oxygen atoms in approximately equal numbers of four-and fivefold coordinated sites with a small number of sixfold sites. The results show the presence of some tetrahedral TiO 4 structural motifs although the dominant O-Ti-O bond angle occurs at 90• . It is found that Al/Ti-O network structure shows strong similarities with other oxide glass forming systems although a first sharp diffraction peak is not observed. The results are used to discuss the unusual properties of the Ba-Al-Ti-O glasses produced under different quenching conditions.

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ISAACS– interactive structure analysis of amorphous and crystalline systems

Cited by 280 publications

References 18 publications

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

Structure of Ba-Ti-Al-O glasses produced by aerodynamic levitation and laser heating

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