scholarly journals Effects of Alloying Atoms on Antiphase Boundary Energy and Yield Stress Anomaly of L12 Intermetallics: First-Principles Study

Crystals ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 96 ◽  
Author(s):  
Xiaojun Gao ◽  
Jianwei Wang ◽  
Xiaozhi Wu ◽  
Rui Wang ◽  
Zhihong Jia
Keyword(s):  
Yield Stress ◽  
First Principles ◽  
Boundary Energy ◽  
Antiphase Boundary ◽  
First Principles Study

First-Principles Study of the Effect of Al and Hf Impurities on Co 3W Antiphase Boundary Energies

2021 ◽  
Author(s):  
Chiraag Nataraj ◽  
Ruoshi Sun ◽  
Christopher Woodward ◽  
Axel van de Walle
Keyword(s):  
First Principles ◽  
Antiphase Boundary ◽  
First Principles Study

scholarly journals First-Principles Investigation of Mechanical Behavior of B2 Type Aluminides: Feal and Nial

1990 ◽  
Vol 213 ◽  
Author(s):  
C. L. Fu ◽  
M. H. Yoo
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Boundary Energy ◽  
Bond Formation ◽  
Antiphase Boundary ◽  
Repulsive Interaction ◽  
First Principles Calculations ◽  
Partial Dislocations ◽  
Cleavage Strength ◽  
Fe Sites

ABSTRACTFirst-principles calculations of the elastic constants, shear fault energies, and cleavage strength of NiAl and FeAl are presented. For NiAl, we find that the dissociation of <111> superdislocations into partial dislocations is unlikely, because of a high antiphase boundary energy and a weak repulsive elastic force between partial dislocations. FeAl has a high ideal cleavage strength as a result of the directional d-bond formation at the Fe sites. The strong ordering behavior of NiAl is explained in terms of the Al-to-Ni charge transfer and the repulsive interaction between Al atoms. The spontaneous glide decomposition of the <111> superdislocations in NiAl is also discussed.

OS0116 Relationship between grain boundary energy and free volume in magnesium : first-principles study

2014 ◽  
Vol 2014 (0) ◽  
pp. _OS0116-1_-_OS0116-3_
Author(s):  
Naoki MIYAZAWA ◽  
Motohiro YUASA ◽  
Masataka HAKAMADA ◽  
Mamoru MABUCHI ◽  
Yasumasa CHINO
Keyword(s):  
Grain Boundary ◽  
Free Volume ◽  
First Principles ◽  
Boundary Energy ◽  
Grain Boundary Energy ◽  
First Principles Study

First-principles study of the effect of Al and Hf impurities on Co3W antiphase boundary energies

2021 ◽  
pp. 117075
Author(s):  
Chiraag Nataraj ◽  
Ruoshi Sun ◽  
Christopher Woodward ◽  
Axel van de Walle
Keyword(s):  
First Principles ◽  
Antiphase Boundary ◽  
First Principles Study

Stacking fault energy, yield stress anomaly, and twinnability of Ni 3 Al: A first principles study

2015 ◽  
Vol 24 (7) ◽  
pp. 077102 ◽  
Author(s):  
Li-Li Liu ◽  
Xiao-Zhi Wu ◽  
Rui Wang ◽  
Wei-Guo Li ◽  
Qing Liu
Keyword(s):  
Yield Stress ◽  
First Principles ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
Energy Yield ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document