The effects of vacancies in the mechanical properties of tungsten: A first-principles study

Simone Giusepponi, Massimo Celino

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Abstract

Both mechanical and structural properties of bcc crystal tungsten in presence of mono and divacancy defects has been investigated by using accurate first-principles total energy methods based on density functional theory. A model for tungsten containing a concentration of vacancies of about 2% and 4% has been developed and used to compute the maximum tensile stress required to reach elastic instability under increasing load. Moreover stress effects on the crystalline structure have been characterized in terms of structural displacements.
Original languageEnglish
Pages (from-to)70 - 75
Number of pages6
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume342
DOIs
Publication statusPublished - 2015

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All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation

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