2022
DOI: 10.3389/fmats.2022.1005747
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Structural, vibrational and transport properties of liquid and amorphous alumina: A molecular dynamics simulation study

Abstract: Structural, vibrational and transport properties of liquid alumina at 2500 K and amorphous alumina at 300 K were studied by molecular dynamics simulations using an empirical Born-Mayer-Huggins potential with the recently optimized parameters. The investigations were conducted for the predicted densities at almost zero pressure, as well as the experimentally reported densities of 2.81 g/cm3 and 3.175 g/cm3. A detailed examination of the interatomic correlations showed that for both liquid and amorphous alumina,… Show more

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“…A BMH potential for modeling the structural and dynamic properties of aluminosilicate melts is the most recent BMH potential that can be used to model amorphous alumina [15]. It was developed by Jakse and coworkers and recently used in a study that compares different potentials for the sintering of two alumina nanoparticles [16], or for studying structural, vibrational, and transport properties of liquid and amorphous alumina [17].…”
Section: Introductionmentioning
confidence: 99%
“…A BMH potential for modeling the structural and dynamic properties of aluminosilicate melts is the most recent BMH potential that can be used to model amorphous alumina [15]. It was developed by Jakse and coworkers and recently used in a study that compares different potentials for the sintering of two alumina nanoparticles [16], or for studying structural, vibrational, and transport properties of liquid and amorphous alumina [17].…”
Section: Introductionmentioning
confidence: 99%