Molecular Dynamics Study of Extraordinary Elastic Deformation Found in Gold Atomic Cluster
Inelastic deformation of gold (Au) atomic cluster is investigated by using molecular dynamics (MD) simulations. We performed compression and unloading tests in which silicon (Si) plates approach each other and push single Au cluster of 4 nm diameter in between. Possibility of super-elastic (hyper-el...
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| Published in | Journal of Advanced Mechanical Design, Systems, and Manufacturing Vol. 4; no. 1; pp. 405 - 415 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
The Japan Society of Mechanical Engineers
01.01.2010
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1881-3054 1881-3054 |
| DOI | 10.1299/jamdsm.4.405 |
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| Abstract | Inelastic deformation of gold (Au) atomic cluster is investigated by using molecular dynamics (MD) simulations. We performed compression and unloading tests in which silicon (Si) plates approach each other and push single Au cluster of 4 nm diameter in between. Possibility of super-elastic (hyper-elastic) behavior is first discussed in the present study. The potential function of embedded atom method is adopted inside Au cluster, whereas other interactions are formulated by simplified Lennard-Jones interaction. The cluster in MD simulation shows large recovery strain which is reversible in unloading process after compression. The recovery strain is estimated on average from 5 to 10%. It is found that there are deformation mechanisms depending on temperature of the cluster. Mechanism for low temperature is based on slip motion and that for high temperature is dominated by surface reconstruction. The strength of interaction energy between Si plate and the Au cluster which may cause pulling force and produce tensile state is investigated, referring to our AFM experiment. |
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| AbstractList | Inelastic deformation of gold (Au) atomic cluster is investigated by using molecular dynamics (MD) simulations. We performed compression and unloading tests in which silicon (Si) plates approach each other and push single Au cluster of 4 nm diameter in between. Possibility of super-elastic (hyper-elastic) behavior is first discussed in the present study. The potential function of embedded atom method is adopted inside Au cluster, whereas other interactions are formulated by simplified Lennard-Jones interaction. The cluster in MD simulation shows large recovery strain which is reversible in unloading process after compression. The recovery strain is estimated on average from 5 to 10%. It is found that there are deformation mechanisms depending on temperature of the cluster. Mechanism for low temperature is based on slip motion and that for high temperature is dominated by surface reconstruction. The strength of interaction energy between Si plate and the Au cluster which may cause pulling force and produce tensile state is investigated, referring to our AFM experiment. |
| Author | SAITOH, Ken-ichi YONEKAWA, Yoshiaki |
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| Cites_doi | 10.1103/PhysRevB.60.5065 10.1080/095008396181073 10.1103/PhysRevB.57.11158 10.1103/PhysRevB.75.235409 10.1016/0040-6090(91)90425-W 10.1103/PhysRevB.54.8398 10.1021/j100303a014 |
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| References | (3) Saitoh,K., Molecular Dynamics Study on Interface Generated between Atomic Clusters, Journal of Mechanical Engineering and Science,Part.C, Vol.218, (2004), pp.607-614. (5) Zhu,H. and Averback,R.S., Sintering Processes of Two Nanoparticles: a Study by Molecular Dynamics Simulations, Philosophical Magazine Letter, Vol.73, No.1 (1996), pp.27-33. (10) Saitoh,K. and Liu,W.K., Molecular Dynamics Study of Surface Effect on Martensitic Cubic-to-Tetragonal Transformation in Ni-Al Alloy, Computational Matererials Science, Vol.46, No.2 (2009), pp.531-544. (7) Kizuka,T., Atomistic Visualization of Deformation in Gold, Physical Review B, Vol.57, No.18 (1998), pp.11158-11163. (6) Kuninaka,H and Hayakawa,H., Simulation of Cohesive Head-on Collisions of Thermally Activated Nanoclusters, Physical Review E, Vol.79, (2009), pp.031309. (8) Cai,J and Ye,Y.Y., Simple Analytical Embedded-Atom-Potential Model Including a Long-range Force for FCC Metals and Their Alloys, Physical Review B, Vol.54, No.12 (1996), pp.8398-8410. (9) Majumder,C., Effect of Si adsorption on the atomic and electronic structure of Aun clusters (n = 1 ∼ 8) and the Au (111) surface: First-principles calculations, Physical Review B, Vol.75, No.23 (2007), pp.235409-(1-8). (11) Honeycutt,J.D. and Andersen,H.C., Molecular Dynamics Study of Melting and Freezing of Small Lennard-Jones Clusters, The Journal of Physical Chemistry, Vol.91, No.19 (1987), pp.4950-4963. (12) Saitoh,K. and Shinke,N. Computational Study on Mechanical Properties of Atomiccluster-assembled Structure, (1st Report) Lattice Defects Generated between Atomic Clusters, Transactions of the Japan Society of Mechanical Engineers, Series A, Vol.70, No.690 (2004), pp.183-190. (1) Cleveland,C.L., Luedtke,W.D. and Landmann,U., Melting of Gold Clusters, Physical Review B, Vol.60, No.7 (1999), pp.5065-5067. (2) Brenner,D.W., Harrison,J.A., White,C.T. and Colton,R.J., Molecular Dynamics Simulations of the Nanometer-Scale Mechanical Properties of Compressed Buckminsterfullerene, Thin Solid Films, Vol.206, (1991), pp.220-223. (4) Zeng,P, Zajac,S.,Clapp,P.C. and Rifkin,J.A., Nanoparticle Sintering Simulations, Materials Science and Engineering A, Vol.252, (1998), pp.301-306. 11 1 12 2 3 4 5 6 7 8 9 10 |
| References_xml | – reference: (7) Kizuka,T., Atomistic Visualization of Deformation in Gold, Physical Review B, Vol.57, No.18 (1998), pp.11158-11163. – reference: (6) Kuninaka,H and Hayakawa,H., Simulation of Cohesive Head-on Collisions of Thermally Activated Nanoclusters, Physical Review E, Vol.79, (2009), pp.031309. – reference: (1) Cleveland,C.L., Luedtke,W.D. and Landmann,U., Melting of Gold Clusters, Physical Review B, Vol.60, No.7 (1999), pp.5065-5067. – reference: (5) Zhu,H. and Averback,R.S., Sintering Processes of Two Nanoparticles: a Study by Molecular Dynamics Simulations, Philosophical Magazine Letter, Vol.73, No.1 (1996), pp.27-33. – reference: (11) Honeycutt,J.D. and Andersen,H.C., Molecular Dynamics Study of Melting and Freezing of Small Lennard-Jones Clusters, The Journal of Physical Chemistry, Vol.91, No.19 (1987), pp.4950-4963. – reference: (12) Saitoh,K. and Shinke,N. Computational Study on Mechanical Properties of Atomiccluster-assembled Structure, (1st Report) Lattice Defects Generated between Atomic Clusters, Transactions of the Japan Society of Mechanical Engineers, Series A, Vol.70, No.690 (2004), pp.183-190. – reference: (4) Zeng,P, Zajac,S.,Clapp,P.C. and Rifkin,J.A., Nanoparticle Sintering Simulations, Materials Science and Engineering A, Vol.252, (1998), pp.301-306. – reference: (9) Majumder,C., Effect of Si adsorption on the atomic and electronic structure of Aun clusters (n = 1 ∼ 8) and the Au (111) surface: First-principles calculations, Physical Review B, Vol.75, No.23 (2007), pp.235409-(1-8). – reference: (3) Saitoh,K., Molecular Dynamics Study on Interface Generated between Atomic Clusters, Journal of Mechanical Engineering and Science,Part.C, Vol.218, (2004), pp.607-614. – reference: (10) Saitoh,K. and Liu,W.K., Molecular Dynamics Study of Surface Effect on Martensitic Cubic-to-Tetragonal Transformation in Ni-Al Alloy, Computational Matererials Science, Vol.46, No.2 (2009), pp.531-544. – reference: (2) Brenner,D.W., Harrison,J.A., White,C.T. and Colton,R.J., Molecular Dynamics Simulations of the Nanometer-Scale Mechanical Properties of Compressed Buckminsterfullerene, Thin Solid Films, Vol.206, (1991), pp.220-223. – reference: (8) Cai,J and Ye,Y.Y., Simple Analytical Embedded-Atom-Potential Model Including a Long-range Force for FCC Metals and Their Alloys, Physical Review B, Vol.54, No.12 (1996), pp.8398-8410. – ident: 3 – ident: 1 doi: 10.1103/PhysRevB.60.5065 – ident: 4 – ident: 5 doi: 10.1080/095008396181073 – ident: 7 doi: 10.1103/PhysRevB.57.11158 – ident: 9 doi: 10.1103/PhysRevB.75.235409 – ident: 2 doi: 10.1016/0040-6090(91)90425-W – ident: 12 – ident: 6 – ident: 8 doi: 10.1103/PhysRevB.54.8398 – ident: 10 – ident: 11 doi: 10.1021/j100303a014 |
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| SubjectTerms | Atomic Cluster Atomic clusters Clusters Gold Molecular Dynamics Nanomaterial Numerical Simulation Plasticity Recovery Silicon Simulation Strain Superelasticity |
| Title | Molecular Dynamics Study of Extraordinary Elastic Deformation Found in Gold Atomic Cluster |
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