Winmostar LAMMPS

V7.016

question@winmostar.com

2017/3/30

mailto:question@winmostar.com

Contents

I.

II. NiAl

III. LAMMPS

IV.

V.

2017/3/30 2Copyright (C) 2017 X-Ability Co.,Ltd. All rights reserved.

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LAMMPSCygwinWindowsLAMMPS LAMMPSCygwinhttps://winmostar.com/jp/manual_jp.html

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https://winmostar.com/jp/manual_jp.html

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NISTInteratomic Potentials Repository ProjectLAMMPSNiAlEAMURL: http://www.ctcms.nist.gov/potentials/Al-Ni.html

Mishin-Ni-Al-2009.eam.alloy

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LAMMPSPotentials*Mishin-Ni-Al-2009.eam.alloy

* LAMMPS 32 bit C:Program FilesLAMMPS 32-bit 2015XXXXPotentialsLAMMPS 64 bit C:Program FilesLAMMPS 64-bit 2015XXXXPotentials(XXXX )

http://lammps.sandia.gov/doc/pair_eam.html

http://www.ctcms.nist.gov/potentialshttp://www.ctcms.nist.gov/potentials/Al-Ni.htmlhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://www.ctcms.nist.gov/potentials/Download/Ni-Al-YM09/Mishin-Ni-Al-2009.eam.alloyhttp://lammps.sandia.gov/doc/pair_eam.html

I.

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.cif NIMS (AtomWork)*

AomWorks URL http://crystdb.nims.go.jp/

*

Wimostar3x3x3

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NiAl

(cubic) Pm-3m (221) 2.88 Al (0.5 0.5 0.5 )Ni (0.0 0.0 0.0)

http://crystdb.nims.go.jp/

II. NiAl

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Winmostar[]->[] CIF(*.cif) NiAl

C:winmos7samplesnial.cif Winmostar []->[]C:winmos7UserData

[]

III. LAMMPS [MD]-[LAMMPS]-[][Reset] Unitsmetal Pair Style eam/alloy Potential File Mishin-Ni-Al-2009.eam.alloy Ensemblenpt [OK][MD]->[LAMMPS]->[LAMMPS]LAMMPS

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IV.

[MD]->[LAMMPS]->[]

[MD]->[LAMMPS]->[]

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V. (1)

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[MD] ->[LAMMPS] -> [] [] [Draw]

V. (2)

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[Create Group] [] [Ni][New Group Name]Ni[Create]

[Al][New Group Name]Al

[Create] [Reference Group]Ni [Taraget Group]Al

[Draw]

0.25 nmNi-Al

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