Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation
The structural evolution and atomic structure of the Ti50Cu50 compound have been investigated by means of molecular dynamics simulation using the generalized embedded-atom model (GEAM) potential. Gibbs free energy calculation manifests the large driving force of undercooled Ti50Cu50 for crystallizat...
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sg-ntu-dr.10356-990312020-03-07T13:22:18Z Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation Pang, Jianjun Tan, M. J. Liew, K. M. School of Mechanical and Aerospace Engineering The structural evolution and atomic structure of the Ti50Cu50 compound have been investigated by means of molecular dynamics simulation using the generalized embedded-atom model (GEAM) potential. Gibbs free energy calculation manifests the large driving force of undercooled Ti50Cu50 for crystallization and thus the poor glass-forming ability. Radial distribution functions (RDFs) within the temperature range from 2000 K to 300 K are analyzed and reveal the increasing degree of short-range order and reducing periodic length between peaks on cooling. Atomic arrangement is characterized by the Voronoi tessellation method, showing that the frequency of icosahedral configurations is most sensitive to temperature and grows upon quenching while that of the others remains relatively stable. The thermal behavior of the structure factors follows the Debye model up to the supercooled liquid temperature. The structural investigation of amorphous Ti50Cu50 demonstrates that there exist a variety of polyhedral configurations in Ti50Cu50 amorphous alloy, where icosahedral and bcc clusters are the major types. Due to the existence of bcc clusters and the other distorted polyhedra other than full icosahedra, the structural analysis reconfirms the inference from the Gibbs free energy calculation. 2013-07-31T07:06:17Z 2019-12-06T20:02:29Z 2013-07-31T07:06:17Z 2019-12-06T20:02:29Z 2012 2012 Journal Article Pang, J. J., Tan, M. J.,& Liew, K. M. (2012). Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation. Applied Physics A, 106(3), 597-605. https://hdl.handle.net/10356/99031 http://hdl.handle.net/10220/12639 10.1007/s00339-011-6591-x en Applied physics A |
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The structural evolution and atomic structure of the Ti50Cu50 compound have been investigated by means of molecular dynamics simulation using the generalized embedded-atom model (GEAM) potential. Gibbs free energy calculation manifests the large driving force of undercooled Ti50Cu50 for crystallization and thus the poor glass-forming ability. Radial distribution functions (RDFs) within the temperature range from 2000 K to 300 K are analyzed and reveal the increasing degree of short-range order and reducing periodic length between peaks on cooling. Atomic arrangement is characterized by the Voronoi tessellation method, showing that the frequency of icosahedral configurations is most sensitive to temperature and grows upon quenching while that of the others remains relatively stable. The thermal behavior of the structure factors follows the Debye model up to the supercooled liquid temperature. The structural investigation of amorphous Ti50Cu50 demonstrates that there exist a variety of polyhedral configurations in Ti50Cu50 amorphous alloy, where icosahedral and bcc clusters are the major types. Due to the existence of bcc clusters and the other distorted polyhedra other than full icosahedra, the structural analysis reconfirms the inference from the Gibbs free energy calculation. |
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School of Mechanical and Aerospace Engineering |
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School of Mechanical and Aerospace Engineering Pang, Jianjun Tan, M. J. Liew, K. M. |
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Pang, Jianjun Tan, M. J. Liew, K. M. |
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Pang, Jianjun Tan, M. J. Liew, K. M. Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
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Pang, Jianjun |
title |
Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
title_short |
Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
title_full |
Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
title_fullStr |
Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
title_full_unstemmed |
Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation |
title_sort |
structural evolution of ti50cu50 on rapid cooling by molecular dynamics simulation |
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2013 |
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https://hdl.handle.net/10356/99031 http://hdl.handle.net/10220/12639 |
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