New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the <0110> Path Of The Hexagonal Closely Packed Lattice Basal Plane
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A new Modified Embedded Atom Method (MEAM) potential for zirconium and hydrogen, called the second nearest-neighbor MEAM (2nnMEAM), was created to more effectively simulate the stacking fault energy of different zirconium hydrogen solid solutions along the < 0110 > path of the hexagonal closely packed (hcp) lattice basal plane. The 2nnMEAM is a binary alloy MEAM with a less severe screening function that enables the potential to include longer range interactions between atoms. The 2nnMEAM is required because the existing MEAM potential for zirconium and hydrogen, developed by Dr.M.Baskes (in the text referred to as the MEAM potential), although useful for bulk tests of basic physical properties of different zirconium hydrogen phases, was not capable to model the energetics associated with basal slip.
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Copyright © 2014 the author(s). Theses may be used for non-commercial research, educational, or related academic purposes only. Such uses include personal study, research, scholarship, and teaching. Theses may only be shared by linking to Carleton University Institutional Repository and no part may be used without proper attribution to the author. No part may be used for commercial purposes directly or indirectly via a for-profit platform; no adaptation or derivative works are permitted without consent from the copyright owner.
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