TY - GEN
T1 - Melting of cubic boron nitride nanoparticles
T2 - 6th International Symposium on Advances in Computational Heat Transfer , CHT 2015
AU - Lee, Hsiao Fang
AU - Esfarjani, Keivan
AU - Pelegri, Assimina A.
AU - Kear, Bernard H.
AU - Tse, Stephen D.
N1 - Publisher Copyright:
© 2021, Begell House Inc. All rights reserved.
PY - 2015
Y1 - 2015
N2 - Molecular dynamics (MD) simulations on cubic Boron Nitride (c-BN) nanoclusters are presented in this study. Using a Stillinger-Weber potential, the stability of the nanoparticles is determined to be strongly surface dependent. The surface energies of the (100), (110) and (111) facets of c-BN are found to be Υ100=-‐1.0438, Υ110=-‐1.9524 and Υ111=-‐2.1240, respectively. Hence, a faceted octahedron nanoparticle is most stable due to its (111) facet termination, while surface reconstruction is observed on the (100) facet termination of c-BN nanoparticles. Nanoparticles have a much higher surface-area/volume ratio than the corresponding bulk material, so surface phenomena become more important in nanoclusters, including melting of c-BN nanoclusters. The melting behavior of our nanoparticles is unlike bulk materials having critical melting points where a phase transition of the entire crystal occurs, instead our nanoparticles possess a core versus shell melting property.
AB - Molecular dynamics (MD) simulations on cubic Boron Nitride (c-BN) nanoclusters are presented in this study. Using a Stillinger-Weber potential, the stability of the nanoparticles is determined to be strongly surface dependent. The surface energies of the (100), (110) and (111) facets of c-BN are found to be Υ100=-‐1.0438, Υ110=-‐1.9524 and Υ111=-‐2.1240, respectively. Hence, a faceted octahedron nanoparticle is most stable due to its (111) facet termination, while surface reconstruction is observed on the (100) facet termination of c-BN nanoparticles. Nanoparticles have a much higher surface-area/volume ratio than the corresponding bulk material, so surface phenomena become more important in nanoclusters, including melting of c-BN nanoclusters. The melting behavior of our nanoparticles is unlike bulk materials having critical melting points where a phase transition of the entire crystal occurs, instead our nanoparticles possess a core versus shell melting property.
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U2 - 10.1615/ICHMT.2015.IntSympAdvComputHeatTransf.930
DO - 10.1615/ICHMT.2015.IntSympAdvComputHeatTransf.930
M3 - Conference contribution
AN - SCOPUS:85120799233
SN - 9781567004298
T3 - International Symposium on Advances in Computational Heat Transfer
SP - 1045
EP - 1047
BT - Proceedings of CHT-15
PB - Begell House Inc.
Y2 - 25 May 2015 through 29 May 2015
ER -