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Structure, Mechanical Properties, and Thermal Transport in Microporous Silicon Nitride Via Parallel Molecular Dynamics

Published online by Cambridge University Press:  10 February 2011

Andrey Omeltchenko ,
Aiichiro Nakano ,
Rajiv K. Kalia  and
Priya Vashishta
Andrey Omeltchenko
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University, Baton Rouge, LA 70803 omeltch@rouge.phys.lsu.edu nakano@bit.csc.lsu.edu kalia@bit.csc.lsu.edu priyav@bit.csc.lsu.edu http://www.cclms.lsu.edu/cclms/
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University, Baton Rouge, LA 70803 omeltch@rouge.phys.lsu.edu nakano@bit.csc.lsu.edu kalia@bit.csc.lsu.edu priyav@bit.csc.lsu.edu http://www.cclms.lsu.edu/cclms/
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University, Baton Rouge, LA 70803 omeltch@rouge.phys.lsu.edu nakano@bit.csc.lsu.edu kalia@bit.csc.lsu.edu priyav@bit.csc.lsu.edu http://www.cclms.lsu.edu/cclms/
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University, Baton Rouge, LA 70803 omeltch@rouge.phys.lsu.edu nakano@bit.csc.lsu.edu kalia@bit.csc.lsu.edu priyav@bit.csc.lsu.edu http://www.cclms.lsu.edu/cclms/
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Abstract

Molecular dynamics simulations are performed to investigate structure, mechanical properties, and thermal transport in amorphous silicon nitride under uniform dilation. As the density is lowered, we observe the formation of pores below ρ = 2.6 g/cc and at 2.0 g/cc the largest pore percolates through the entire system. Effects of porosity on elastic constants, phonons and thermal conductivity are investigated. Thermal conductivity and Young's modulus are found to scale as ρ1.5 and ρ3.6, respectively.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 175
Copyright
Copyright © Materials Research Society 1996

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