Journal ArticleDOI
Ideal pure shear strength of aluminum and copper.
TLDR
By a comparative analysis of ion relaxations and valence charge redistributions in aluminum and copper, this work arrives at contrasting descriptions of bonding characteristics in these two metals that can explain their relative strength and deformation behavior.Abstract:
Although aluminum has a smaller modulus in [111] shear than that of copper, we find by first-principles calculation that its ideal shear strength is larger because of a more extended deformation range before softening. This fundamental behavior, along with an abnormally high intrinsic stacking fault energy and a different orientation dependence on pressure hardening, are traced to the directional nature of its bonding. By a comparative analysis of ion relaxations and valence charge redistributions in aluminum and copper, we arrive at contrasting descriptions of bonding characteristics in these two metals that can explain their relative strength and deformation behavior.read more
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Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
TL;DR: The implementation of various DFT functionals and many‐body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures are discussed.
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
Stacking fault energies and slip in nanocrystalline metals
TL;DR: It is shown, using molecular dynamics simulations, that the nature of slip in nanocrystalline metals cannot be described in terms of the absolute value of the stacking fault energy—a correct interpretation requires the generalized stacking faultEnergy curve, involving both stable and unstable stacking fault energies.
Journal ArticleDOI
Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations
TL;DR: The aged-rejuvenation-glue-liquid (ARGL) shear band model has been proposed for metallic glasses based on small-scale molecular dynamics simulations up to 20,000 atoms and thermomechanical analysis as mentioned in this paper.
Journal ArticleDOI
Size dependence of nanostructures: Impact of bond order deficiency
Chang Q. Sun,Chang Q. Sun +1 more
TL;DR: The BOLS correlation mechanism has been initiated and intensively verified as discussed by the authors, which has enabled the tunability of a variety of properties of a nanosolid to be universally reconciled to the effect of bond order deficiency of atoms at sites surrounding defects or near the surface edges of the nano-material.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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