Comments on “Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination” [Intermetallics 18(2010)65–69]

2010 ◽  
Vol 18 (6) ◽  
pp. 1258-1261 ◽  
Author(s):  
Xiao-wu Nie
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
The Ideal

scholarly journals First-Principles Determination Of The Effects Of Boron And Sulfur On The Ideal Cleavage Fracture In Ni3Al

1995 ◽  
Vol 409 ◽  
Author(s):  
Sheng N. Sun ◽  
Nicholas Kioussis ◽  
Mikael Ciftan ◽  
A. Gonis
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
Cleavage Plane ◽  
Full Potential ◽  
Fracture Properties ◽  
Electronic Mechanism ◽  
Strain Relationship ◽  
First Time ◽  
The Ideal

AbstractThe effects of boron and sulfur impurities on the ideal cleavage fracture properties of Ni3Al under tensile stress are investigated for the first time using the full-potential linearmuffin- tin-orbital (FLMTO) total-energy method, with a repeated slab arrangement of atoms simulating an isolated cleavage plane. Results for the stress-strain relationship, ideal cleavage energies, ideal yield stress and strains with and without impurities are presented, and the electronic mechanism underlying the contrasting effects of boron and sulfur impurities on the ideal cleavage of Ni3Al is elucidated.

First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)

2009 ◽  
Vol 17 (6) ◽  
pp. 394-399 ◽  
Author(s):  
Chenliang Li ◽  
Biao Wang ◽  
Yuanshi Li ◽  
Rui Wang
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
First Principles Study ◽  
The Ideal

Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination

2010 ◽  
Vol 18 (1) ◽  
pp. 65-69 ◽  
Author(s):  
Chenliang Li ◽  
Jerlai Kuo ◽  
Biao Wang ◽  
Rui Wang
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
The Ideal

First-principles determination of the effects of boron and sulfur on the ideal cleavage fracture inNi3Al

1996 ◽  
Vol 54 (5) ◽  
pp. 3074-3078 ◽  
Author(s):  
Sheng N. Sun ◽  
Nicholas Kioussis ◽  
Mikael Ciftan
Keyword(s):  
Cleavage Fracture ◽  
First Principles ◽  
The Ideal

On the Possibility of Passivation of Si(100) by Adsorption of Group-VI Atoms

1990 ◽  
Vol 193 ◽  
Author(s):  
Efthimios Kaxiras
Keyword(s):  
First Principles ◽  
Relative Strength ◽  
Energy Costs ◽  
First Principles Calculations ◽  
Qualitative Information ◽  
Group Vi ◽  
Covalent Bonds ◽  
Large Dispersion ◽  
Monolayer Coverage ◽  
The Ideal

ABSTRACTThe possibility of passivating the Si(100) surface by adsorption of Group-VI atoms (S and Se) is investigated through first-principles calculations. The structure of the ideal (1×1) configuration with the Si surface dangling bonds saturated by full monolayer coverage is examined in detail. The Group-VI adsorbates form covalent bonds to the substrate with bond-lengths very close to the sums of the covalent radii. The bond-angles are larger than in bulk configurations of the Group-VI elements. The ideal (1×1) configuration gives rise to a surface electronic state with large dispersion spanning the entire band-gap of Si. Deviations from this configuration by in-phase or out-of-phase tilting of the adsorbate atoms result in energy costs which can give qualitative information on the relative strength of adsorbate-adsorbate and adsorbate-substrate interactions.

scholarly journals The Reconciliation of Multiple Conflicting Estimates: Entropy-Based and Axiomatic Approaches

Entropy ◽  
2018 ◽  
Vol 20 (11) ◽  
pp. 815
Author(s):  
João Rodrigues ◽  
Michael Lahr
Keyword(s):  
First Principles ◽  
Axiomatic Approach ◽  
Data Reconciliation ◽  
Arithmetic Average ◽  
Weighted Arithmetic ◽  
Harmonic Average ◽  
Alternative Setting ◽  
Axiomatic Approaches ◽  
Reconciliation Method ◽  
The Ideal

When working with economic accounts it may occur that multiple estimates of a single datum exist, with different degrees of uncertainty or data quality. This paper addresses the problem of defining a method that can reconcile conflicting estimates, given best guess and uncertainty values. We proceeded from first principles, using two different routes. First, under an entropy-based approach, the data reconciliation problem is addressed as a particular case of a wider data balancing problem, and an alternative setting is found in which the multiple estimates are replaced by a single one. Afterwards, under an axiomatic approach, a set of properties is defined, which characterizes the ideal data reconciliation method. Under both approaches, the conclusion is that the formula for the reconciliation of best guesses is a weighted arithmetic average, with the inverse of uncertainties as weights, and that the formula for the reconciliation of uncertainties is a harmonic average.

High-Pressure Properties of Na3ClO Anti-perovskite from First Principles: an exploratory study

1997 ◽  
Vol 499 ◽  
Author(s):  
A. V. G. Chizmeshya ◽  
O. F. Sankey ◽  
P. F. McMillan
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Ambient Pressure ◽  
Lattice Energy ◽  
Cubic Phase ◽  
Compression Behavior ◽  
Symmetry Structure ◽  
Flapw Method ◽  
Static Lattice ◽  
The Ideal

ABSTRACTWe present the results of an exploratory theoretical study of Na3ClO in the anti-perovskite structure. The FLAPW method is used to calculate the static lattice properties, pressure equation of state, and the ferroic Flu phonon frequencies in the cubic PmSm phase. We also compute the compression behavior of NaCl and Na2O and find that the lattice energy of Na3ClO at ambient pressure (static lattice) is only marginally larger than of products, in agreement with experiment. However, detailed calculations reveal M- and R-point phonon instabilities in the ideal cubic phase and suggest the existence of lower symmetry structure involving slight rotations of ONa6 octahedra.

First-Principles Calculations of Grain Boundary-Surface for Various Grain Boundaries with Different Energies in Aluminum

2007 ◽  
Vol 551-552 ◽  
pp. 331-336 ◽  
Author(s):  
Tokuteru Uesugi ◽  
Y. Inoue ◽  
Yorinobu Takigawa ◽  
Kenji Higashi
Keyword(s):  
Shear Strength ◽  
Grain Boundary ◽  
First Principles ◽  
Boundary Surface ◽  
Grain Boundary Sliding ◽  
Excess Energy ◽  
First Principles Calculations ◽  
Perfect Single Crystal ◽  
Boundary Sliding ◽  
The Ideal

The grain boundary surface is the excess energy of the grain boundary as the lattice on one side of the grain is translated relative to the lattice on the other side of the grain. The maximum in the slope of the grain boundary surface determines the ideal shear strength for the grain boundary sliding. We presented the ideal shear strength for the grain boundary sliding in aluminum Σ3(11 2)[110] tilt grain boundary from the first-principles calculations. The ideal shear strength for the grain boundary sliding was much smaller than the ideal shear strength of a perfect single crystal.

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