Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient

Nanoscale ◽  
2018 ◽  
Vol 10 (4) ◽  
pp. 1660-1666 ◽  
Author(s):  
Yuan Cheng ◽  
Gang Zhang ◽  
Yingyan Zhang ◽  
Tienchong Chang ◽  
Qing-Xiang Pei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Molecular Dynamics Simulations ◽  
Thermal Gradient ◽  
Diffusion Anisotropy ◽  
Dynamics Simulations ◽  
Large Diffusion

We perform molecular dynamics simulations to investigate the motion of phosphorene nanoflakes on a large graphene substrate under a thermal gradient.

MOLECULAR DYNAMICS SIMULATIONS OF SINGLE Si ADATOM DIFFUSION ON THE Si(001) SURFACE AND ACROSS SINGLE-LAYER Si(001) STEPS

2008 ◽  
Vol 22 (02) ◽  
pp. 117-125
Author(s):  
CHANGQING WANG ◽  
YU JIA ◽  
XUEQING WANG ◽  
XINJIAN LI ◽  
XING HU ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Process ◽  
Molecular Dynamics Simulations ◽  
Double Layer ◽  
Single Layer ◽  
Diffusion Anisotropy ◽  
Diffusion Pathway ◽  
Step Flow ◽  
Adatom Diffusion ◽  
Dynamics Simulations

By using the Stillinger–Weber atomic interactional potential, we have carried out molecular dynamics simulations of single Si adatom diffusing on the Si(001) surface and single-layer Si(001) steps at temperatures ranging from 1000 K to 1300 K. We have presented one new diffusion pathway of a single Si adatom diffusing on the Si(001) along the direction perpendicular to dimer rows, that can weaken the diffusion anisotropy. We have investigated the process of the single Si adatom diffusing across single-layer Si(001) steps as well and given adatom diffusion pathways of step-flow and transformation of single-layer into double-layer steps. Our results show that the exchange between an adatom and a surface atom plays an important role in the adatom diffusion process above 1000 K.

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