Atomistically informed melting models for aluminum nanocrystals

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dc.contributor.author Mathur, Nilkumar
dc.contributor.author Mane, Tejas
dc.contributor.author Sundaram, Dilip
dc.date.accessioned 2019-03-27T06:42:08Z
dc.date.available 2019-03-27T06:42:08Z
dc.date.issued 2019-01
dc.identifier.citation Mathur, Nilkumar; Mane, Tejas and Sundaram, Dilip,"Atomistically informed melting models for aluminum nanocrystals", Chemical Physics, DOI: 10.1016/j.chemphys.2019.03.007, vol. 522, pp. 188-198, Jun. 2019. en_US
dc.identifier.issn 0301-0104
dc.identifier.uri https://doi.org/10.1016/j.chemphys.2019.03.007
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/4290
dc.description.abstract Atomistically informed analysis of melting is conducted to predict equilibrium melting points of aluminum nanocrystals in the size range 2–10 nm. Spherical and cubic nanocrystals and planar films are considered. Relevant properties are calculated using atomistic simulations and fed as inputs to thermodynamic models. Bulk melting point is calculated using solid-liquid coexistence simulations, while surface free energies are obtained using thermodynamic integration approach. Solid phase density and latent heat of melting are calculated using atomistic simulations of infinite bulk. Melting points are also computed using atomistic melting simulations. Care is taken to minimize superheating and detect onset of melting accurately. Qualitative agreement between predictions of atomistic simulations and thermodynamic models is achieved. Some interesting trends regarding size and orientation dependencies of melting points are reported. Studying radial variations of the potential energy is an effective and consistent way to detect the onset of melting for all particle sizes.
dc.description.statementofresponsibility by Nilkumar Mathur,Tejas Mane and Dilip Sundaram
dc.format.extent vol. 522, pp. 188-198
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.subject Melting point en_US
dc.subject Aluminum en_US
dc.subject Nanocrystals en_US
dc.subject Size effect en_US
dc.subject MD simulations en_US
dc.subject Thermodynamic modelling en_US
dc.title Atomistically informed melting models for aluminum nanocrystals en_US
dc.type Article en_US
dc.relation.journal Chemical Physics


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