16.00 o5 k steenbergen
DESCRIPTION
Research 4: K SteenbergenTRANSCRIPT
10 m
Modelling superheating of small Ga and Al clusters
Krista G. SteenbergenNicola Gaston, Dmitri Schebarchov, Shaun C. Hendy
Overview
• Background• First-principles
molecular dynamics• Multiple histogram
specific heat curves• Structural analysis
Dr. Gaston
Drs. Schebarchov and Hendy
Melting of Small Particles
A. A. Shvartsburg, M. F. Jarrold. PRL 85, 2530 (2000)
Ph. Buffat, J.-P. Borel, PRA 13, 2287 (1976)
Tm 1/RTm 1/R
Small Al and Ga clusters
G.A. Breaux et al, J. Am. Chem. Soc. 126, 8628-9 (2004)
C. M. Neal, A. K. Starce, M. F. Jarrold, PRB 76, 054113 (2007)
Bulk gallium
Bulk gallium
E. Voloshina, K. Rosciszewski and B. Paulus, Phys. Rev. B 79, 045113 (2009)
S.C. Hendy and N. Gaston, Superheating in Nanoparticles, The Handbook of Nanophysics (2010)
Gallium Clusters
Underlying mechanism for cluster superheating?Role of structure?Dimeric nature?
Microcanonical Molecular Dynamics
Constant NVE
Positions of atoms/electr
ons
Calculate forces
E1 10,000 MD stepsE2 10,000 MD stepsE3 10,000 MD steps…
E19 10,000 MD steps
First-principles molecular dynamics
VASP software package Born-Oppenheimer MD
Schrödinger Newton
electrons ions
Monte Carlo “Dice Roll”
Computational Resources
• BlueGene/L– University of Canterbury
– 2048 processors
• Carbon Cluster– Argonnne National Laboratory
– 2784 processors
• Kakapo Cluster– Industrial Research Ltd.
– 128 processors
• BlueGene/P– UofC
– 8192 processors (!!)
Multiple Histogram Specific Heats
Cluster Melting Curve – Ga20
Ga20
Ga20+
S. Krishnamurty et al.. PRB 73, 045406 (2006)
Cluster Melting Curves – Ga20+
Ga20+, less accurate potential than Ga20
Ga20+
S. Krishnamurty et al.. PRB 73, 045406 (2006)
Cluster Melting Curves – Al20
C. M. Neal et al.. PRB 76, 054113 (2007)
0 K 600 K 1200 K
Al20Al20
+
Cluster Melting Curves
Cluster Melting Curve – Ga33
Ga33
Ga33+
G.A. Breaux et al, J. Am. Chem. Soc. 126, 8628-9 (2004)
Structural Analysis
• Time, temp or energy, N x atoms, structure measure
250 K 800 K 1150 K
Structural Analysis
Ga20, 600 K Ga20, 1150 K
Future Work
• Continue MD on more cluster sizes– Gan and Aln for n=20-34
• Structural analysis– Common Neighbor Analysis– Lindemann Index
Many Thanks
• Dr. Nicola Gaston and Dr. Shaun C. Hendy
• Dmitri Schebarchov and Amanda Parker
• The Marsden Fund
• MacDiarmid Institute for Advanced Materials and Nanotechnology
• Industrial Research, Ltd.
• BlueFern
• Argonne National Laboratory