scholarly journals Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

2015 ◽  
Vol 44 (43) ◽  
pp. 18769-18779 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Veena Tikare ◽  
John A. Mitchell
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Mechanical Stability ◽  
Zirconium Alloys ◽  
Density Functional Perturbation Theory ◽  
Zirconium Hydrides

The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy Pn3̄m δ-ZrH1.5 phase is not mechanically stable.

scholarly journals On the mechanical stability of uranyl peroxide hydrates: implications for nuclear fuel degradation

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 79090-79097 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Edgar C. Buck
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Nuclear Fuel ◽  
Density Functional ◽  
Mechanical Stability ◽  
Density Functional Perturbation Theory

The mechanical properties and stability of studtite, (UO2)(O2)(H2O)2·2H2O, and metastudtite, (UO2)(O2)(H2O)2, were investigated using density functional perturbation theory.

scholarly journals First-principles analysis of a molecular piezoelectric meta-nitroaniline

RSC Advances ◽  
2018 ◽  
Vol 8 (30) ◽  
pp. 16991-16996 ◽  
Author(s):  
Fu Wang ◽  
Zelin Dai ◽  
Yu Gu ◽  
Xiaomeng Cheng ◽  
Yadong Jiang ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Single Crystal ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Crystal Form ◽  
Density Functional Perturbation Theory

The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT).

Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory

2015 ◽  
Vol 27 (38) ◽  
pp. 385402 ◽  
Author(s):  
Michael Friedrich ◽  
Arthur Riefer ◽  
Simone Sanna ◽  
W G Schmidt ◽  
Arno Schindlmayr
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Zero Point ◽  
Density Functional Perturbation Theory
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