Molecular Dynamics Exploration of Ordered-to-Disordered Surface Structures of Biomimetic Hydroxyapatite Nanoparticles

2018 ◽  
Vol 122 (12) ◽  
pp. 6691-6703 ◽  
Author(s):  
Qing Xie ◽  
Zhiyu Xue ◽  
Haojie Gu ◽  
Cuifang Hu ◽  
Mingli Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Structures ◽  
Hydroxyapatite Nanoparticles ◽  
Biomimetic Hydroxyapatite

Tight-Binding Molecular Dynamics of Ceramic Nanocrystals Using Pc-Based Parallel Machines

1999 ◽  
Vol 581 ◽  
Author(s):  
Kenji Tsuruta ◽  
Hiroo Totsuji ◽  
Chieko Totsuji
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structures ◽  
Parallel Machines ◽  
Tight Binding ◽  
Expansion Method ◽  
Surface Structures ◽  
Electronic Density ◽  
Pc Cluster ◽  
Fermi Operator ◽  
Gap States

ABSTRACTEvolution of atomic and electronic structures of silicon-carbide (SiC) nanocrystals during sintering is investigated by a tight-binding molecular dynamics (TBMD) method. An O(N) algorithm (the Fermi-operator expansion method) is employed for calculating electronic contributions in the energy and forces. Simulations are performed on our eight-node parallel PC cluster. In a sintering simulation of aligned (no tilt or twist) SiC nanocrystals at T = 1000K, we find that a neck is formed promptly without formation of defects. Analyses of local electronic density-of-states (DOS) and effective charges reveal that unsaturated bonds exist only in grain surfaces accompanying the gap states. In the case of tilted (<122>) nanocrystals, surface structures formed before sintering affect significantly the grainboundary formation.

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