Academic Journal
Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software
| العنوان: | Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software |
|---|---|
| المؤلفون: | Weingarten, N S, Larentzos, James P |
| المساهمون: | ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD WEAPONS AND MATERIALS RESEARCH DIRECTORATE |
| المصدر: | DTIC |
| سنة النشر: | 2015 |
| المجموعة: | Defense Technical Information Center: DTIC Technical Reports database |
| مصطلحات موضوعية: | Atomic and Molecular Physics and Spectroscopy, DISLOCATIONS, MOLECULAR DYNAMICS, ALUMINUM, COMPUTER PROGRAMS, DEFORMATION, MOTION, NUCLEATION, SHEAR STRESSES, SINGLE CRYSTALS |
| الوصف: | To observe screw dislocation motion on an infinite glide plane in atomistic simulations, shifted periodic boundary conditions (sPBC) must be utilized. We have implemented this capability in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software application code for use in classical molecular dynamics (MD) simulations. This report presents the justification for utilizing sPBC, followed by a description of the implementation methodology. Dislocation velocities as a function of applied stress are obtained for screw dislocations in aluminum (Al) at a temperature of 300 K, and compared to prior results to verify our implementation. ; The original document contains color images. |
| نوع الوثيقة: | text |
| وصف الملف: | text/html |
| اللغة: | English |
| Relation: | http://www.dtic.mil/docs/citations/ADA623365 |
| الاتاحة: | http://www.dtic.mil/docs/citations/ADA623365 http://oai.dtic.mil/oai/oai?&verb=getRecord&metadataPrefix=html&identifier=ADA623365 |
| Rights: | Approved for public release; distribution is unlimited. |
| رقم الانضمام: | edsbas.72F74190 |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |