Oxidation of pure and potassium-doped NiTi shape memory surface: A density functional theory investigation

2010 ◽  
Vol 82 (24) ◽  
Author(s):  
K. N. Nigussa ◽  
J. A. Støvneng
Keyword(s):  
Density Functional Theory ◽  
Shape Memory ◽  
Density Functional ◽  
Functional Theory

Phase Stability Study of the Shape Memory Alloy CuAl-X (X: Be, Zn, Ti, Ni, Ag and Au) by Ab Initio Calculations

2016 ◽  
Vol 879 ◽  
pp. 250-255
Author(s):  
Nassim Boudalia ◽  
Jean Marc Raulot ◽  
Etienne Patoor ◽  
Claude Esling
Keyword(s):  
Density Functional Theory ◽  
Shape Memory Alloys ◽  
Shape Memory ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Stability Study ◽  
Atomic Scale ◽  
Functional Theory ◽  
The Stability

Shape memory alloys (SMA) have been at the forefront of research in recent years. They have been used for a wide variety of applications in various fields. This work presents a brief study at the atomic scale of Cu-Al based Shape Memory Alloys. Using first-principles Density Functional Theory (DFT) method, the stability of different austenitic and martensitic phases of Cu3Al, the effect of intrinsic vacancies, the doping effect by an element X (X = Be, Zn, Ti, Ni, Ag and Au) have been studied.

Development of Ni44Ti35Zr15Cu6 Quaternary Shape Memory Alloy: Experimental and Density Functional Theory Studies

2021 ◽  
Author(s):  
Tapasendra Adhikary ◽  
Bharat Charan Goud Marupalli ◽  
Gourab Bhattacharya ◽  
Akash Oraon ◽  
Banty Kumar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Shape Memory Alloy ◽  
Shape Memory ◽  
Density Functional ◽  
Functional Theory

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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