Journal ArticleDOI
First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces
Reads0
Chats0
TLDR
In this article, the structural properties and surface relaxations of bcc-Fe and AISI-304 stainless steel surfaces were investigated by using first-principles total energy calculations.About:
This article is published in Applied Surface Science.The article was published on 2009-08-30. It has received 108 citations till now. The article focuses on the topics: Surface energy.read more
Citations
More filters
Journal ArticleDOI
Growth mechanisms for spherical mixed hydroxide agglomerates prepared by co-precipitation method: A case of Ni1/3Co1/3Mn1/3(OH)2
TL;DR: In this article, the growth mechanism of spherical agglomerates follows three-stages, i.e. nucleation and anisotropic growth of single crystals, aggregation of polycrystalline crystallites, formation, growth and consolidation of spherical particles by agglomers, continued growth of individual crystals in the aggregates and further attachment of primary particles.
Journal ArticleDOI
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
TL;DR: In this paper, the authors present recent developments in the modelling of Heterogeneous Catalysts for CO2 conversion to Chemicals, which has been published in final form at https://doi.org/10.1002/cctc.201901879.
Journal ArticleDOI
Mechanics and energy analysis on molten pool spreading during laser solid forming
TL;DR: In this article, the authors studied the issue that the pool width gradually increases under some conditions during laser solid forming (LSF), which can decrease the shape and dimension accuracy of LSFed component to a large extent.
Journal ArticleDOI
Corrosion behavior and thermos-physical properties of a promising Yb2O3 and Y2O3 co-stabilized ZrO2 ceramic for thermal barrier coatings subject to calcium-magnesium-aluminum-silicate (CMAS) deposition: experiments and first-principles calculation
TL;DR: In this article, the corrosion behavior of Yb2O3-Y 2O3 co-stabilized ZrO2 (YbYSZ) was systematically investigated under CMAS melt attack.
Journal ArticleDOI
Multiscale 3D analysis of creep cavities in AISI type 316 stainless steel
Timothy L. Burnett,R. Geurts,H. Jazaeri,S. M. Northover,Samuel A. McDonald,Sarah J. Haigh,P. J. Bouchard,Philip J. Withers +7 more
TL;DR: In this article, a sample of AISI type 316 stainless steel from a power station steam header, showing reheat cracking, was removed from service and has been examined by a combination of microscale X-ray computed tomography (CT), nanoscale serial section focused ion beam-scanning electron microscopy (FIB-SEM), energy dispersive x-ray (EDX) spectrum imaging and transmission electron microscope (TEM).
References
More filters
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
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more