First-principles investigation of brittle cleavage fracture of Fe grain boundaries

2002 ◽  
Vol 66 (18) ◽  
Author(s):  
Jia-Xiang Shang ◽  
Chong-Yu Wang
Keyword(s):  
Grain Boundaries ◽  
Cleavage Fracture ◽  
First Principles ◽  
Brittle Cleavage Fracture

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

2021 ◽  
Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga
Keyword(s):  
Bond Length ◽  
Grain Boundaries ◽  
First Principles ◽  
Lattice Dynamics ◽  
Excess Entropy ◽  
First Principle ◽  
Length Changes

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron

2015 ◽  
Vol 90 ◽  
pp. 69-76 ◽  
Author(s):  
Klaus-Dieter Bauer ◽  
Mira Todorova ◽  
Kurt Hingerl ◽  
Jörg Neugebauer
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Bcc Iron

First-principles-based mesoscale modeling of the solute-induced stabilization of 〈100〉 tilt grain boundaries in an Al–Pb alloy

2011 ◽  
Vol 59 (18) ◽  
pp. 7022-7028 ◽  
Author(s):  
Y. Purohit ◽  
L. Sun ◽  
O. Shenderova ◽  
R.O. Scattergood ◽  
D.W. Brenner
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Mesoscale Modeling

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

2017 ◽  
Vol 25 (7) ◽  
pp. 075003 ◽  
Author(s):  
Tomoyuki Tamura ◽  
Masayuki Karasuyama ◽  
Ryo Kobayashi ◽  
Ryuichi Arakawa ◽  
Yoshinori Shiihara ◽  
...  
Keyword(s):  
Machine Learning ◽  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
First Principles Calculations

Anomalous diffusion of water molecules at grain boundaries in ice Ih

2018 ◽  
Vol 20 (20) ◽  
pp. 13944-13951 ◽  
Author(s):  
Pedro Augusto Franco Pinheiro Moreira ◽  
Roberto Gomes de Aguiar Veiga ◽  
Ingrid de Almeida Ribeiro ◽  
Rodrigo Freitas ◽  
Julian Helfferich ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Anomalous Diffusion ◽  
First Principles ◽  
Water Molecules ◽  
Diffusive Behavior ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations show that diffusion of water molecules at pre-melted grain boundaries in ice is glassy-like, showing sub-diffusive behavior.

scholarly journals Alloying effects of Ag on grain boundaries and alumina interfaces in copper: a first principles prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (76) ◽  
pp. 48230-48237 ◽  
Author(s):  
F. Teng ◽  
G. Q. Lan ◽  
Y. Jiang ◽  
M. Song ◽  
S. J. Liu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Grain Boundaries ◽  
First Principles ◽  
Oxide Dispersion Strengthened ◽  
Oxide Dispersion ◽  
Oxide Interfaces ◽  
Alloying Effects

The mechanical properties of oxide dispersion-strengthened copper are largely dictated by its internal interfaces, i.e. the oxide interfaces and the grain boundaries (GBs).

scholarly journals Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles

2016 ◽  
Vol 122 ◽  
pp. 22-29 ◽  
Author(s):  
Jian Xu ◽  
Yong Jiang ◽  
Litong Yang ◽  
Jiangxu Li
Keyword(s):  
Grain Boundaries ◽  
First Principles

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.

Sign in / Sign up

Export Citation Format

Share Document