scholarly journals Generalization of first-principles thermodynamic model: Application to hexagonal close-packed ε-Fe3N

2016 ◽  
Vol 117 ◽  
pp. 83-89 ◽  
Author(s):  
Morten B. Bakkedal ◽  
Shun-Li Shang ◽  
Zi-Kui Liu ◽  
Marcel A.J. Somers
Keyword(s):  
Thermodynamic Model ◽  
First Principles ◽  
Model Application ◽  
Hexagonal Close Packed

scholarly journals Lattice Stability and Elastic Properties of Zr-Ti-X Alloys (X = Al, V) by the First Principles Study

Metals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1317
Author(s):  
Wenxiong Duan ◽  
Xiaoping Liang ◽  
Xiangguan Yang ◽  
Yu Wang ◽  
Baifeng Luan
Keyword(s):  
Mechanical Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Mass Fraction ◽  
Point Of View ◽  
Lattice Stability ◽  
Lattice Constants ◽  
Al Content ◽  
Hexagonal Close Packed ◽  
Β Phase

Based on a certain ratio of Zr and Ti atomic fractions according to Zr47Ti45Al5V3 (wt.%), the lattice constants, lattice stability, and elastic properties of Zr-Ti-X alloys (X = Al, V) in body-centered cubic (BCC) (β phase) and hexagonal close-packed (HCP) (α phase) crystal structures were studied using first-principles calculations. It is shown that Al acts as an α stabilizer for Zr-Ti-Al alloys and V can stabilize the β phase for Zr-Ti-V alloys. As the mass fraction of Al increases from 4 wt.% (Zr55Ti41Al4) to 6.8 wt.% (Zr53.2Ti40Al6.8), these alloys all have relatively good strength, hardness, and rigidity, however, their ductility deteriorated with the increasing of Al mass fraction. When the mass fraction of V in Zr-Ti-V alloys is 2.4 wt.%, Zr55.6Ti42V2.4 (wt.%) achieved the best strength, hardness, and rigidity, when the mass fraction of V increases from 0 (Zr57Ti43) to 12 wt.% (Zr50.2Ti37.8V12), their ductility improved. The changes of phase compositions and structure with Al content or V content distinctly affect mechanical properties of ternary Zr-Ti-X alloys (X = Al, V), the amount of Zr and Ti could be factors that impact the mechanical properties of the multiphase Zr47Ti45Al5V3 from the point of view of ternary Zr-Ti-Al and Zr-Ti-V compositions.

scholarly journals Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study

2014 ◽  
Vol 16 (30) ◽  
pp. 15917-15926 ◽  
Author(s):  
Jonas Wirth ◽  
Rainer Neumann ◽  
Markus Antonietti ◽  
Peter Saalfrank
Keyword(s):  
Thermodynamic Model ◽  
First Principles ◽  
Water Oxidation ◽  
Oxidation Reaction ◽  
Carbon Nitride ◽  
Water Adsorption ◽  
Graphitic Carbon ◽  
Semiempirical Calculations ◽  
Graphitic Carbon Nitride

Water adsorption on graphitic carbon nitride is studied by means of first principles and semiempirical calculations. Using a thermodynamic model, the photocatalytic water oxidation reaction is found to be hindered by a very large overpotential.

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

2010 ◽  
Vol 47 (4) ◽  
pp. 1040-1048 ◽  
Author(s):  
Shun-Li Shang ◽  
Yi Wang ◽  
DongEung Kim ◽  
Zi-Kui Liu
Keyword(s):  
First Principles ◽  
Debye Model ◽  
Model Application
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