Relative stability and contrasting elastic properties of serpentine polymorphs from first-principles calculations

2015 ◽  
Vol 120 (7) ◽  
pp. 4831-4842 ◽  
Author(s):  
Nahid Ghaderi ◽  
Huai Zhang ◽  
Tao Sun
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Relative Stability ◽  
First Principles Calculations

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

New Pt-based Superalloy System Designed from First Principles

2008 ◽  
Vol 1128 ◽  
Author(s):  
Vsevolod I. Razumovskiy ◽  
Eyvaz I. Isaev ◽  
Andrei V. Ruban ◽  
Pavel A. Korzhavyi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Alloy System ◽  
First Principles Calculations ◽  
Phonon Spectra ◽  
Ultrahigh Temperature ◽  
New Generation ◽  
Formation Energies ◽  
Temperature Applications

AbstractPt-Sc alloys with the γ-γ′ microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis of first-principles calculations. Here we discuss the prospects of the Pt-Sc alloy system on the basis of calculated elastic properties, phonon spectra, and defect formation energies.

Structural, electronic, mechanical and elastic properties of Scandium Chalcogenides by first-principles calculations

2020 ◽  
Vol 93 (8) ◽  
pp. 773-783
Author(s):  
Mohammed Abu-Jafar ◽  
Rowan Dayton-Oxland ◽  
Raed Jaradat ◽  
Ahmad A. Mousa ◽  
Rabah Khenata
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations

Mechanical and electronic properties of Ti-7333 alloy under tension: First-principles calculations

2020 ◽  
Vol 34 (17) ◽  
pp. 2050150
Author(s):  
Dan Hong ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu
Keyword(s):  
Tensile Strength ◽  
Electronic Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Structural Parameters ◽  
Tension Stress ◽  
Mechanical Parameters ◽  
First Principles Calculations ◽  
Anisotropic Behavior ◽  
Resistance To Deformation

The first-principles calculations are used to investigate the effects on mechanical and electronic properties of Ti-7333 alloy under the tension stress along [001], [100] and [110] directions. First, we study the structure and elastic properties of Ti-7333 alloy with 2, 16, 54 and 128 atoms, finding that the structural parameters of four models are comparative due to the approximate value of c/a and the elastic properties are also similar. Hence, we choose Ti-7333 alloy with 16 atoms to study the effects on mechanical and electronic properties under tension stress along [001], [100] and [110] directions. The changes of independent elastic constants, Debye temperature and anisotropic behavior under different tension stress along all the three directions can reflect that the tensile strength of Ti-7333 alloy may exist between [Formula: see text] and [Formula: see text] GPa and also find that it is easier to change the resistance to deformation of Ti-7333 alloy under the tension stress along [100] direction compared with [001] and [110] directions. What’s more, the calculated mechanical parameters show that the Ti-7333 alloy is brittle and the tendency of variations is small with the increase in tension stress. The effects on electronic properties including metallic and covalent properties are not obvious due to the approximate height of TDOS, pseudogap and charge density.

Sign in / Sign up

Export Citation Format

Share Document