First principles calculations of structural phase transformation in CaTe at high pressure

2009 ◽  
Vol 404 (20) ◽  
pp. 3671-3673 ◽  
Author(s):  
Jun-Hua Hao ◽  
Zhi-Qiang Wu ◽  
Zheng Wang ◽  
Qing-Hua Jin ◽  
Bao-Hui Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Structural Phase Transformation

Structural transformations and improved ductility in ordered FeCo and ZrCo intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
Maja Krcmar ◽  
Chong Long Fu ◽  
James R. Morris
Keyword(s):  
Phase Transformation ◽  
Structural Transformation ◽  
First Principles ◽  
Structural Phase ◽  
High Stress ◽  
Energy Structure ◽  
Shear Stresses ◽  
First Principles Calculations ◽  
Transformation Toughening ◽  
Feco Alloys

AbstractUsing the first-principles calculations, we find that Fe-Co has a tendency for a structural transformation to a lower symmetry sheared L10 phase under the applied shear stresses. This tendency for structural transformation can have a significant influence on the mechanical properties of FeCo, as it might be closely connected with the intrinsic brittleness of Fe-rich and stoichiometric FeCo alloys and with the improved ductility of Co-rich FeCo alloys. We suggest that improved ductility in Co-rich FeCo alloys may originate from transformation toughening due to the B2→L10 structural transformation near the regions of high stress concentration, as the stress energy is fully dissipated by the decrease in the electronic energy due to the structural phase transformation into a lower energy structure. Similarly, in ZrCo, our first-principles calculations find that a B2→B33 martensitic phase transformation can occur under the applied shear stress, which may contribute to the good ductility of this alloy, despite the fact that ZrCo is a strongly ordered line compound.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

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