First principles study of the thermodynamic and kinetic properties of U in an electrorefining system using molybdenum cathode and LiCl-KCl eutectic molten salt

2016 ◽  
Vol 195 ◽  
pp. 216-222 ◽  
Author(s):  
Choah Kwon ◽  
Joonhee Kang ◽  
Woojong Kang ◽  
Dohyun Kwak ◽  
Byungchan Han
Keyword(s):  
Molten Salt ◽  
First Principles ◽  
Kinetic Properties ◽  
First Principles Study

scholarly journals Thermodynamic and kinetic properties of layered-CaCo2O4 for the Ca-ion batteries: a systematic first-principles study

2020 ◽  
Vol 8 (41) ◽  
pp. 21700-21710
Author(s):  
Haesun Park ◽  
Peter Zapol
Keyword(s):  
First Principles ◽  
Kinetic Properties ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ion Intercalation

First-principles calculations of layered CaCo2O4 demonstrate favorable thermodynamic and kinetic properties for topotactic Ca-ion intercalation in multivalent cathodes.

Structure, charge transfer, and kinetic properties of NaVPO4F with Na+ extraction: a comprehensive first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 14612-14619 ◽  
Author(s):  
Muhammd Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Meng ◽  
Gang Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Charge Transfer ◽  
Dft Calculations ◽  
First Principles ◽  
Intermediate Phase ◽  
Kinetic Properties ◽  
First Principles Study

DFT calculations showed an intermediate phase appeared during desodiation of NaVPO4F. When Na+ concentration reached at x = 0.5, NaxVPO4F underwent a phase transition from C2/c to P2/c and then P2/c changed to C2/c when material completely desodiated.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study
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