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Title: A Kinetic Monte Carlo model for material aging: Simulations of second phase formation at Au/Bi{sub 2}Te{sub 3} junction in oxygen environments

Electronic properties of semiconductor devices are sensitive to defects such as second phase precipitates, grain sizes, and voids. These defects can evolve over time especially under oxidation environments and it is therefore important to understand the resulting aging behavior in order for the reliable applications of devices. In this paper, we propose a kinetic Monte Carlo framework capable of simultaneous simulation of the evolution of second phases, precipitates, grain sizes, and voids in complicated systems involving many species including oxygen. This kinetic Monte Carlo model calculates the energy barriers of various events based directly on the experimental data. As a first step of our model implementation, we incorporate the second phase formation module in the parallel kinetic Monte Carlo codes SPPARKS. Selected aging simulations are performed to examine the formation of second phase precipitates at the eletroplated Au/Bi{sub 2}Te{sub 3} interface under oxygen and oxygen-free environments, and the results are compared with the corresponding experiments.
Authors:
 [1] ;  [2]
  1. Mechanics of Materials Department, Sandia National Laboratories, Livermore, California 94550 (United States)
  2. Energy Nanomaterials Department, Sandia National Laboratories, Livermore, California 94550 (United States)
Publication Date:
OSTI Identifier:
22277881
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AGING; BISMUTH TELLURIDES; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; GOLD; GRAIN SIZE; HETEROJUNCTIONS; INTERFACES; MONTE CARLO METHOD; OXIDATION; OXYGEN; PRECIPITATION; S CODES