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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » 求助：急需用materials explorer做的文章
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y1ding

铁杆木虫 (著名写手)
一共发给你6篇.

[ Last edited by y1ding on 2007-12-12 at 09:47 ]
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11楼2007-12-12 09:44:14
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y1ding

铁杆木虫 (著名写手)
http://www.isload.com.cn/myfile/ ... 134b59a7df00bcb565b
这是6篇文章的rar，你也可以从此下载。
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12楼2007-12-12 09:45:12
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y1ding

铁杆木虫 (著名写手)
Nanotechnology 18 (2007) 215703 (9pp)
又看到一片，发到你的邮箱了
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13楼2007-12-12 10:21:32
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y1ding

铁杆木虫 (著名写手)
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)
http://www.isload.com.cn/store/stnsz3jwwnznv/emuch7 nano7_21_215703.pdf/downlaod
Nanotechnology 18 (2007) 215703 (9pp)
第七篇。
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15楼2007-12-12 10:25:06
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y1ding

铁杆木虫 (著名写手)
Ceramics, Semiconductors
T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose and M. Takeuchi
Molecular Dynamics Simulation of the Pressure-Induced Phase Transition In BaFCl
Radiation Effects & Defects in Solids, 2002, Vol.157, pp. 799-803
M. Nakamura, H. Fujioka, K. Ono, M. Takeuchi, T. Mitsui and M. Oshima
Molecular dynamics simulation of III-V compound semiconductor growth with MBE
Journal of Crystal Growth 209(2000)232-236
W. C. Lie, A. S. Acosta, H. Fujioka, T. Mano, T. Mitsui, M. Takeuchi and M. Oshima
Theoretical study of embedded InAs quantum dots in GaAs
Journal of Crystal Growth 229(2001)615-618
H. Suzuki, H. Matsubara, J. Kishino and T. Kondoh
Simulation of Surface and Grain Boundary Properties of Alimina by Molecular Dynamics Method
Journal of the Ceramic Society of Japan, 106[12], 1215-1222(1998)
K. Matsunaga and H. Matsubara
Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics
Mat. Res. Soc. Symp. Proc. Vol.538(1999)Materials Research Society
A. Honda, K. Matsunaga and H. Matsubara
Molecular Dynamics Simulation of an Intergranular Glass Phase in Alumina Based Ceramics
J. Japan Inst. Metals, Vol.64, No. 11(2000),pp. 1113-1119
K. Matsunaga, Y. Iwamoto, C. A. J. Fisher and H. Matsubara
Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics
Journal of the Ceramic Society of Japan, 107[11], 1025-1031(1999)
K. Matsunaga, C. Fisher and H. Matsubara
Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides
Jpn. J. Appl. Phys. Vol.39(2000), pp. L48-51
M.Yoshiya, et al.
Pertubed Molocular Dynamics for Calculating Thermal Conductivity of Zirconia
Molecular Simulation Vol.30(13-15) P953-961




Metals
K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto and Y. Ikuhara
In situ observation of crack propagation in magnesium oxide ceramics
Nanotechnology 15(2004)S376-S381
T. Kurobori, K.Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl, Br) crystals Journal of Luminescence 87-89(2000)558-560
T. Kurobori, S. Kozake, T. Kawamoto and Y. Hirose
Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics Jpn. J. Appl. Phys. Vol.39(2000)pp. L537-L540, Part2, No. 6A(1 June 2000)
T. Kurobori, Y. Hirose and M. Takeuchi
Thermal Expansion Coeffcient of BaFX (X=Cl, Br) by Molecular Dynamics Simulation
Rapid Research Notes: 00-017(2000)
T. Kurobori, M. Yoshiura, Min Liu and Y. Hirose
Vacancy Migration Properties of BaFCl Obtained by Molecular Dynamics Simulation
Jpn. J. Appl. Phys. Vol. 38(1999)pp. L948-L950
R. Tarumi, A. Ogura, M. Shimojo, K. Takashima and Y. Higo
Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation Jpn. J. Appl. Phys. Vol. 39(2000)pp. L611-L613
M. Takeuchi, Y. Masuda and S. Muto
Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations Proceedings of the International Conference on Solid-Solid Phase Transformations '99(JIMIC-3), Edited by M, Koiwa, K. Otsuka and T. Miyazaki The Japan Institute of Metals, 1999.
S. Muto, Y. Masuda and M. Takeuchi
Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and Displacive Phase Transformations
Materials Transactions, JIM, Vol. 40, No. 6(1999), pp. 514 to 521
S. Muto, M. Takeuchi, Y. Masuda and T. Tanabe
Local Atom Displacements Around Crystal Lattice Defects Inducing Phase Transformations Studied by Molecular Dynamics Simulation
The Third Pacific Rim International Conference on Advanced Materials and Processing (PRICM3), Edited by M. A. Imam, R. DeNale, S. Hanada, Z. Zhong and D. N. Lee The Minerals, Metals & Materials Society, 1998
Organic compounds and solutions
H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi
Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC: Conformational Transition in Smectic Phases
Mol. Cryst. Liq. Cryst.,Vol.402, pp. 31/[267]-42/[278],(2003)
Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki and O. Uemura
Neutron diffraction and MD studies of LiBr hydrated melts
Journal of Non-Crystalline Solids, 293-295(2001)600-606
Zhi-qiang Li, K. Ohno, Y. Kawazoe, M. Mikami, Y. Masuda
Energetics and structures of small benzene clusters
Z.-q. Li et al.Computational Materials Science 4(1995)241-248
H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi and A. Mochizuki
Computer Simulation of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase
J. Phys. Chem., Vol.100, No. 37(1996)
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16楼2007-12-12 16:23:20
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y1ding

铁杆木虫 (著名写手)
http://www.fqs.pl/chemistry/material_explorer/references
以上是其公司主页上找的，用其做的文献。
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17楼2007-12-12 16:24:56
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totem

金虫 (正式写手)
y1ding 真是热心人，支持你
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18楼2007-12-13 00:55:39
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wuchenwf

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y1ding 真是有古之贤人之风范也   另外既然的小C斑竹的求助 俺也帮顶一个 俺在家中无法给你下载了  帮助顶一个吧
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19楼2007-12-13 03:34:33
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