| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1680567 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2015 | 6 Pages |
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.
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Authors
Simone Giusepponi, Massimo Celino,