Performance of a Parallel Molecular Dynamics Program for Computation of Thermal Properties

REFERENCES

• P. K. Schelling , S. R. Phillpot , and P. Keblinski , Comparison of Atomic-Level Simulation Methods of Computing Thermal Conductivity , Phys. Rev. B , vol. 65 , pp. 144306 – 144317 , 2002 .
   Web of Science ®Google Scholar
• J. W. Che , T. Cagin , W. Deng , and W. A. Goddard , Thermal Conductivity of Diamond and Related Materials from Molecular Dynamics Simulations , J. Chem. Phys. , vol. 113 , no. 16 , pp. 6888 – 6900 , 2000 .
   Web of Science ®Google Scholar
• S. Volz and G. Chen , Molecular-Dynamics Simulation of Thermal Conductivity of Silicon Crystals , Phys. Rev. B , vol. 61 , pp. 2651 – 2656 , 2000 .
   Web of Science ®Google Scholar
• J. W. Che , T. Cagin , W. Deng , and W. A. Goddard , Thermal Conductivity of Carbon Nanotubes , Nanotechnology , vol. 11 , pp. 65 – 69 , 2000 .
   Web of Science ®Google Scholar
• B. C. Daly and H. J. Maris , Calculation of the Thermal Conductivity of Superlattices by Molecular Dynamics Simulation , Physica B , 316–317 , pp. 247 – 249 , 2002 .
   Google Scholar
• J. C. Phillips , R. Braun , W. Wang , J. Gumbart , E. Tajkhorshid , E. Villa , C. Chipot , R. D. Skeel , L. Kale , and K. Schulten , Scalable Molecular Dynamics with NAMD , J. Comput. Chem. , vol. 26 , pp. 1781 – 1802 , 2005 .
   PubMed Web of Science ®Google Scholar
• T. Matthey , T. Cickovski , S. S. Hampton , A. Ko , Q. Ma , M. Nyerges , T. Raeder , T. Slabach , and J. A. Izaguirre , ProtoMol: An Object-Oriented Framework for Prototyping Novel Algorithms for Molecular Dynamics , ACM Trans. Math. Softw. , vol. 30 , no. 3 , pp. 237 – 265 , 2004 .
   Web of Science ®Google Scholar
• H. S. Park and C. Ji , On the Thermomechanical Deformation of Silver Shape Memory Nanowires , Acta Materialia , vol. 54 , pp. 2645 – 2654 , 2006 .
   Web of Science ®Google Scholar
• J. Roth , F. Gähler , and H.-R. Trebin , A Molecular Dynamics Run with 5180116000 Particles , Int. J. Mod. Phys. C , vol. 11 , pp. 317 – 322 , 2000 .
   Web of Science ®Google Scholar
• L. Sun , C. Le , F. Saied , and J. Y. Murthy , A Highly Scalable Simulation Model for Atomistic Calculation of Thermal Properties of Silicon , Proc. PDPTA'06 , Los Vegas , NV , 2006 .
   Google Scholar
• F. Stillinger and T. A. Weber , Computer Simulation of Local Order in Condensed Phases of Silicon , Phys. Rev. B , vol. 31 , pp. 5262 – 5271 , 1985 .
   PubMed Web of Science ®Google Scholar
• M. Z. Bazant and E. Kaxiras , Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves, Phys. Rev. Lett. , vol. 77, pp. 4370–4373, 1996.
   PubMed Web of Science ®Google Scholar
• M. Z. Bazant , E. Kaxiras , and J. F. Justo , Environment Dependent Interatomic Potential for Bulk Silicon , Phys. Rev. B , vol. 56 , p. 8542 , 1997 .
   Web of Science ®Google Scholar
• J. F. Justo , M. Z. Bazant , E. Kaxiras , V. V. Bulatov , and S. Yip , Interatomics Potential for Silicon Defects and Disordered Phases , Phys. Rev. B , vol. 58 , p. 2539 , 1998 .
   Web of Science ®Google Scholar
• M. P. Allen and D. J. Tildesley , Computer Simulation of Liquids , Oxford University Press, New York , 1989 .
   Google Scholar
• D. C. Rapaport , The Art of Molecular Dynamics Simulation , Cambridge University Press , New York, 1995 .
   Google Scholar
• L. Verlet , Computer “Experiments” on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , Phys. Rev. , vol. 159 , p. 98 , 1967 .
   Web of Science ®Google Scholar
• M. Pinces , D. Tildesley , and W. Smith . Large Scale Molecular Dynamics on Parallel Computers Using the Link-Cell Algorithm , Molec. Simul. , vol. 6 , pp. 51 – 87 , 1991 .
   Google Scholar
• J. Tersoff , New Empirical Approach for the Atructure and Energy of Covalent Systems , Phys. Rev. B , vol. 37 , pp. 6991 – 7000 , 1988 .
   PubMed Web of Science ®Google Scholar
• S. Plimpton , Fast Parallel Algorithms for Short-Range Molecular Dynamics , J. Comput. Phys. , vol. 117 , pp. 1 – 19 , 1995 .
   Web of Science ®Google Scholar
• C. J. Glassbrenner and G. A. Slack , Thermal Conductivity of Silicon and Germanium from 3°K to the Melting Point , Phys. Rev. , vol. 134 , no. 4A , pp. A1058 – A1069 , 1964 .
   Google Scholar
• Q. H. Tang , A Molecular Dynamics Simulation: The Effect of Finite Size on the Thermal Conductivity in a Single Crystal Silicon , Molec. Phys. , vol. 102 , p. 1959 , 2004 .
   Web of Science ®Google Scholar
• C. Kittel , Introduction to Solid State Physics, , 7th ed. , Wiley , New York , 1996 .
   Google Scholar