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Title: Melt-growth dynamics in CdTe crystals

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt growth dynamics and fine scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt → crystal transformation. Here, we demonstrate successful molecular dynamics simulations of melt growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during the melt growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods.
Authors:
 [1] ;  [1] ;  [1] ;  [1]
  1. Sandia National Laboratories (SNL), Livermore, CA (United States)
Publication Date:
Grant/Contract Number:
AC04-94AL85000
Type:
Published Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 108; Journal Issue: 24; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1176932
Alternate Identifier(s):
OSTI ID: 1103573; OSTI ID: 1171376