Article thumbnail

3D study of the competitions between shear yielding and crazing for a variable thickness on ductile polymers

By Shu Guo, Dery Torres, Sabine Weygand, Christian Olagnon and Rafael Estevez

Abstract

International audienceThe enthalpies of formation of transition metals diborides in various structures have been obtained from density functional theory (DFT) calculations in order to determine the ground state at T = 0 K and p = 0. The evolution of the enthalpies of formation along the 3D, 4D, and 5D series has been correlated to the considered crystal structures. In the whole, the calculated values of the enthalpies of formation of the diborides in their ground state are in good agreement with the experimental ones when available. The calculated values of the lattice parameters at T = 0 K of the ground state agree well with the experimental values. The total and partial electronic densities of states have been computed. Special features of the transition metal electronic partial density of states have been evidenced and correlated to the local environment of the atoms

Topics: [CHIM.MATE]Chemical Sciences/Material chemistry
Publisher: 'Elsevier BV'
Year: 2015
DOI identifier: 10.1016/j.engfracmech.2015.08.042
OAI identifier: oai:HAL:hal-01298372v1
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • https://hal.archives-ouvertes.... (external link)
  • https://hal.archives-ouvertes.... (external link)
  • https://hal.archives-ouvertes.... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.