Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics:TiAl3

1990 ◽  
Vol 41 (18) ◽  
pp. 12462-12467 ◽  
Author(s):  
T. Hong ◽  
T. J. Watson-Yang ◽  
A. J. Freeman ◽  
T. Oguchi ◽  
Jian-hua Xu
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Phase Stability ◽  
Structure Phase

Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics:Ti3Al

1991 ◽  
Vol 43 (3) ◽  
pp. 1940-1947 ◽  
Author(s):  
T. Hong ◽  
T. J. Watson-Yang ◽  
X.-Q. Guo ◽  
A. J. Freeman ◽  
T. Oguchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Phase Stability ◽  
Structure Phase

Crystal structure, phase stability, and magnetism inNi3V

1987 ◽  
Vol 35 (13) ◽  
pp. 6940-6943 ◽  
Author(s):  
J. -H. Xu ◽  
T. Oguchi ◽  
A. J. Freeman
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
Structure Phase

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

scholarly journals Electronic structure, phase stability, and chemical bonding inTh2AlandTh2AlH4

2002 ◽  
Vol 65 (7) ◽  
Author(s):  
P. Vajeeston ◽  
R. Vidya ◽  
P. Ravindran ◽  
H. Fjellvåg ◽  
A. Kjekshus ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Chemical Bonding ◽  
Structure Phase

Electronic structure, phase stability, and semimetal-semiconductor transitions in Bi

1999 ◽  
Vol 60 (23) ◽  
pp. 15484-15487 ◽  
Author(s):  
A. B. Shick ◽  
J. B. Ketterson ◽  
D. L. Novikov ◽  
A. J. Freeman
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Structure Phase

Crystal Structure, Phase Stability and Magnetic Properties of Cu-Doped Ni2MnGa Alloys from First-Principles Calculations

2016 ◽  
Vol 873 ◽  
pp. 3-7
Author(s):  
Mei Jie Yang ◽  
Jing Bai ◽  
Ze Li ◽  
Teng Fei Qiu
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Formation Energy ◽  
Ferromagnetic State ◽  
First Principles Calculations ◽  
Ferromagnetic Shape Memory Alloys ◽  
Electronic Density ◽  
Structure Phase

The effects of Cu addition on the crystal structure, phase stability and magnetic properties of Ni8Mn4-xGa4Cux (x=0, 0.5, 1, 1.5 and 2) ferromagnetic shape memory alloys are systematically investigated by first-principles calculations. The formation energy results indicate that the added Cu preferentially occupies the Mn sites in Ni2MnGa alloy. The formation energy results indicate that ferromagnetic austenite is more stable than the paramagnetic one. The ferromagnetic state becomes instable and paramagnetic state becomes more stable when Mn is gradual substituted by Cu. Furthermore, the electronic density of states gives rise to the difference in the magnetic properties.

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