scholarly journals Phase stability, elastic properties and electronic structures of Mg–Y intermetallics from first-principles calculations

2015 ◽  
Vol 3 (2) ◽  
pp. 127-133 ◽  
Author(s):  
J. Zhang ◽  
C. Mao ◽  
C.G. Long ◽  
J. Chen ◽  
K. Tang ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

Effect of Alloying Elements on the Elastic Properties of γ-Ni and γ'-Ni3Al from First-principles Calculations

2009 ◽  
Vol 1224 ◽  
Author(s):  
Yunjiang Wang ◽  
Chongyu Wang
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Elastic Moduli ◽  
Lattice Misfit ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Strengthening Mechanisms ◽  
Two Phases ◽  
Effect Of Alloying

AbstractThe effect of alloying elements Ta, Mo, W, Cr, Re, Ru, Co, and Ir on the elastic properties of both γ-Ni and γ′-Ni3Al is studied by first-principles method. Results for lattice properties, elastic moduli and the ductile/brittle behaviors are all presented. Our calculated values agree well with the existing experimental observations. Results show all the additions decrease the lattice misfit between and γ′ phases. Different alloying elements are found to have different effect on the elastic moduli of γ-Ni. Whereas all the alloying elements slightly increase the moduli of γ′-Ni3Al expect Co. Both of the two phases are becoming more brittle with alloying elements, but Co is excepted. The electronic structures of γ′ phase alloyed with different elements are provided as example to elucidate the different strengthening mechanisms.

Structure, stability, mechanical and electronic properties of Fe–P binary compounds by first-principles calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (100) ◽  
pp. 81943-81956 ◽  
Author(s):  
Jing Wu ◽  
XiaoYu Chong ◽  
Rong Zhou ◽  
YeHua Jiang ◽  
Jing Feng
Keyword(s):  
Electronic Properties ◽  
Crystal Structures ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Structure Stability ◽  
First Principles Calculations ◽  
Binary Compounds

The equilibrium crystal structures, stability, elastic properties, hardness and electronic structures of all the Fe–P binary compounds are investigated systematically by first principles calculations.

First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

2015 ◽  
Vol 08 (06) ◽  
pp. 1550064 ◽  
Author(s):  
Lin Feng ◽  
Wenxing Zhang ◽  
Enke Liu ◽  
Wenhong Wang ◽  
Guangheng Wu
Keyword(s):  
Magnetic Properties ◽  
Phase Transformation ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Phase Stability ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

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