scholarly journals Electronic Mechanism of Martensitic Transformation in Nb-doped NiTi Alloys: A First-Principles Investigation

ACS Omega ◽  
2021 ◽  
Author(s):  
Xiaolan Yang ◽  
Jiaxiang Shang
Keyword(s):  
Martensitic Transformation ◽  
First Principles ◽  
Niti Alloys ◽  
Electronic Mechanism

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.

Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

2019 ◽  
Vol 33 (07) ◽  
pp. 1950074
Author(s):  
Bin Yang ◽  
Zhinan Li ◽  
Fanghui Zhu ◽  
Liwu Jiang ◽  
Chuan-Hui Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Theoretical Calculations ◽  
Text Structure ◽  
Dft Study ◽  
First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

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