Journal ArticleDOI
Phonon instabilities and the ideal strength of aluminum.
D. M. Clatterbuck,D. M. Clatterbuck,C. R. Krenn,Marvin L. Cohen,Marvin L. Cohen,J. W. Morris,J. W. Morris +6 more
TLDR
It is shown that the ideal strength of a metal has been shown to be dictated by instabilities in the acoustic phonon spectra, and further suggests that shear failure is an inherent property of aluminum even in an initially dislocation-free perfect crystal.Abstract:
We have calculated the phonon spectra of aluminum as a function of strain using density functional perturbation theory for $⟨110⟩$, $⟨100⟩$, and $⟨111⟩$ uniaxial tension, as well as relaxed $⟨112⟩{111}$ shear. In all four cases, phonon instabilities occur at points away from the center of the Brillouin zone and intrude before the material becomes unstable according to elastic stability criteria. This is the first time the ideal strength of a metal has been shown to be dictated by instabilities in the acoustic phonon spectra. We go on to describe the crystallography of the unstable modes, all of which are shear in character. This work further suggests that shear failure is an inherent property of aluminum even in an initially dislocation-free perfect crystal.read more
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Journal ArticleDOI
Ab initio calculation of ideal strength and phonon instability of graphene under tension
Fang Liu,Pingbing Ming,Ju Li +2 more
TL;DR: In this paper, the phonon spectra of graphene were calculated as a function of uniaxial tension by density functional perturbation theory to assess the first occurrence of phonon instability on the strain path.
Journal ArticleDOI
A brief introduction to the ABINIT software package
Xavier Gonze,Gian-Marco Rignanese,Matthieu J. Verstraete,Jean-Michel Beuken,Yann Pouillon,Razvan Caracas,F. Jollet,Marc Torrent,G. Zérah,Masayoshi Mikami,Philippe Ghosez,M. Veithen,Jean-Yves Raty,Valerio Olevano,Fabien Bruneval,Lucia Reining,Rex Godby,Giovanni Onida,Hamann,D. C. Allan +19 more
TL;DR: The ABINIT software package allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties.
Journal ArticleDOI
Ultra-strength materials
TL;DR: In this paper, an overview of the principal deformation mechanisms of ultra-strength materials is presented, and the fundamental defect processes that initiate and sustain plastic flow and fracture are described, as well as the mechanics and physics of both displacive and diffusive mechanisms.
Journal ArticleDOI
Indentation across size scales and disciplines: Recent developments in experimentation and modeling
TL;DR: Indentation is a remarkably flexible mechanical test due to its relative experimental simplicity as discussed by the authors, and the ease of implementation has made indentation a ubiquitous research tool for a number of different systems across size scales (nano to macro) and scientific/engineering disciplines.
Journal ArticleDOI
Lattice instabilities in metallic elements
TL;DR: A review of stability criteria, thermodynamic functions in the vicinity of an instability, and how instabilities may arise or disappear when pressure, temperature, and/or chemical composition is varied are discussed in this article.
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