The occupancy preferences of transition metal elements and its effects on ductility and brittleness of γ/β phases in TiAl alloys: a first-principles investigation

2021 ◽  
pp. 1-15
Author(s):  
Yuanhang Wu ◽  
Ningning Hu
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Tial Alloys ◽  
Metal Elements ◽  
Transition Metal Elements

scholarly journals Spin-Flip Diffusion Length in 5d Transition Metal Elements: A First-Principles Benchmark

2021 ◽  
Vol 126 (19) ◽  
Author(s):  
Rohit S. Nair ◽  
Ehsan Barati ◽  
Kriti Gupta ◽  
Zhe Yuan ◽  
Paul J. Kelly
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Diffusion Length ◽  
Metal Elements ◽  
Spin Flip ◽  
Transition Metal Elements

First-Principles Studies on the Structures and Properties of Ti- and Zn-Substituted Mg2Ni Hydrogen Storage Alloys and their Hydrides

2013 ◽  
Vol 743-744 ◽  
pp. 44-52 ◽  
Author(s):  
Xiao Jiang Hou ◽  
Hong Chao Kou ◽  
Tie Bang Zhang ◽  
Rui Hu ◽  
Jin Shan Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Electron Density Distribution ◽  
Hydrogen Storage Alloys ◽  
Effective Technique ◽  
Metal Elements ◽  
Structures And Properties ◽  
The Stability ◽  
Transition Metal Elements

In order to study the improvement mechanism of transition metal elements on Mg-based hydrogen storage alloys, especially for the structures and properties of hydrogen storage alloy Mg2Ni, Ti and Zn substituted alloys Mg2-mMmNi,Mg2Ni1-nMn (M=Ti and Zn, m, n=0.1667), and their hydrides Mg2NiH4,Mg2-mMmNiH4,Mg2Ni1-nMnH4(M=Ti and Zn, m , n=0.125) have been investigated by first-principles. Through analyzing the results of the crystal structure, electron density distribution and density of states, the changes of structures and properties resulting from the adding of transition metal elements Ti and V of intermetallic Mg2Ni and its hydride Mg2NiH4 were investigated. The results showed that the addition of transition metal elements can reduce the stability of the Mg2Ni system to varying degrees and improve the dehydrogenation dynamics performance. Therefore, it may be considered that the substitution by transition metal elements in Mg-based hydrogen storage alloys is an effective technique to improve the thermodynamic behavior of hydrogenation/dehydrogenation in Mg-based hydrogen storage alloys (HSAs).

New Class of Diluted Ferromagnetic Semiconductors based on CaO without Transition Metal Elements

2004 ◽  
Vol 43 (No. 7A) ◽  
pp. L934-L936 ◽  
Author(s):  
Kazuhide Kenmochi ◽  
Masayoshi Seike ◽  
Kazunori Sato ◽  
Akira Yanase ◽  
Hiroshi Katayama-Yoshida
Keyword(s):  
Transition Metal ◽  
Ferromagnetic Semiconductors ◽  
Metal Elements ◽  
New Class ◽  
Transition Metal Elements
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