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csfn

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[交流] 求助：急需用materials explorer做的文章

兄弟们，在外不方便。急需用materials explorer做的权威杂志，随便什么文章，只要是发表在国际主流刊物，用这个软件做的就可以，麻烦大家下载一下，发到我的邮箱Luzhh@yahoo.cn 重奖

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1楼 2007-12-12 08:59:34

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y1ding

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Nanotechnology 18 (2007) 215703 (9pp)
这篇全是用materials explorer模拟的。
2. Simulation method
Our MD simulation was carried out using the materials
explorer (ultra version), a large scalable professional MD
software. The initial structures of our wires have the same
geometry as the NW2 and NW3 SiNWs used in [14] and were
obtained by cutting bulk Si and Ge along the [110] direction
to form rectangular shapes bounded by two (100) planes and
two (110) planes. The only difference between the NW3 wire
and the NW2 wire is that the NW3 wire has larger (100)
surfaces. We used the NW3 wire to investigate the surface size
effects on surface reconstruction. We also used long and short
simulation super-cells to examine the effects of wire length
on surface reconstruction. The long super-cell consists of 28
atomic layers (308 atoms for the NW2 wire) while the short
one has the same length of 12 layers as that used in [14].
The values of the lattice constant (0.543 072 nm for Si and
0.565 754 nm for Ge) for the initial structures of Si and Ge
nanowires are from the experimental values of bulk Si and Ge.
A periodic boundary condition was used along the nanowire
axis while a free boundary condition was chosen for the other
two directions. A sufficient vacuum space of 10 atomic layers
was provided in the [001] and [1¯10] directions to model an
infinite one-dimensional system. The well-established manybody
Tersoff potentials [23] were used to describe the Si–Si
and Ge–Ge interactions and the cut-off distance was chosen to
be 1 nm for all atoms. The temperature was controlled by the
velocity scaling method and the NTV ensemble (ensemble in
which the number of atoms, the temperature, and the volume
are constant) was used for the simulation environment. Each
MD step represents 2 fs. We used the simulated annealing
process to find the stable structure of a nanowire. In this
process, 20 000 MD steps were performed at 300 K for
structural relaxation and then the temperature was increased
to 950 K at a 2.71 K ps−1 rate. The system was equilibrated at
950 K for 80 000 steps and then annealed from 950 to 0 K at a
3.96 K ps−1 cooling rate. Finally, 20 000 steps were performed
at 0 K to fully relax the structure. The simulation results are
illustrated in figures 1–5.
We note that the annealing temperature and cooling

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14楼2007-12-12 10:23:22

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y1ding

铁杆木虫 (著名写手)

应助: 61 (初中生)
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专业: 凝聚态物性 II ：电子结构

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
csfn(金币+20,VIP+0):兄弟，你先继续，文献我都kian清楚了再奖励。我看了下第一个prl好像不是这个软件做的啊，我需要一定是这个软件做的

Phys. Rev. Lett. 98, 035501 (2007)

Full Text: PDF |GZipped PS Article Options myArticles Shopping Cart - BibTeX - EndNote ® (generic) - EndNote ® (RIS) - Medline - Plain Text - RefWorks - BibTeX - EndNote ® (generic) - EndNote ® (RIS) - Medline - Plain Text - RefWorks View Cart View MyArticles Competing Relaxation Mechanisms in a Disclinated Nanowire: Temperature and Size Effects
K Zhou,1 A. A. Nazarov,2 and M. S. Wu1

1School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798 2Institute of Physics of Advanced Materials, Ufa State Aviation Technical University, 12 Karl Marx Street, 450000 Ufa, Russia

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2楼2007-12-12 09:15:25

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