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Title: First-principles study of the Pd–Si system and Pd(001)/SiC(001) hetero-structure

First-principles molecular dynamics simulations of the Pd(001)/3C–SiC(001) nano-layered structure were carried out at different temperatures ranging from 300 to 2100 K. Various PdSi (Pnma, Fm3m, P6m2, Pm3m), Pd2Si (P6⁻2m, P63/mmc, P3m1, P3⁻1m) and Pd3Si (Pnma, P6322, Pm3m, I4/mmm) structures under pressure were studied to identify the structure of the Pd/Si and Pd/C interfaces in the Pd/SiC systems at high temperatures. It was found that a large atomic mixing at the Pd/Si interface occurred at 1500–1800 K, whereas the Pd/C interface remained sharp even at the highest temperature of 2100 K. At the Pd/C interface, voids and a graphite-like clustering were detected. Palladium and silicon atoms interact at the Pd/Si interface to mostly form C22-Pd2Si and D011-Pd3Si fragments, in agreement with experiment.
Authors:
 [1] ;  [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. National Academy of Sciences of Ukraine (NASU), Kiev (Ukraine)
Publication Date:
OSTI Identifier:
1165737
DOE Contract Number:
DE-AC52-07NA27344
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Nuclear Materials; Journal Volume: 454; Journal Issue: 1-3
Publisher:
Elsevier
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ATOMIC MIXING; GRAPHITE