Thermal properties of Fe23Zr6 intermetallic compound under pressure and temperature: A DFT study

2020 ◽  
Author(s):  
Kawsar Ali ◽  
A. K. Arya
Keyword(s):  
Thermal Properties ◽  
Intermetallic Compound ◽  
Dft Study

scholarly journals CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

Photophysical and thermal properties of novel solid state fluorescent benzoxazole based styryl dyes from a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (53) ◽  
pp. 42971-42977 ◽  
Author(s):  
Urmiladevi Narad Yadav ◽  
Haribhau Shantaram Kumbhar ◽  
Saurabh Satish Deshpande ◽  
Suban Kumar Sahoo ◽  
Ganapati Subray Shankarling
Keyword(s):  
Thermal Properties ◽  
Solid State ◽  
Photophysical Properties ◽  
Dft Study ◽  
Styryl Dyes

Solid state photoluminescent benzoxazole styryl dyes – synthesis and study of the photophysical properties from a DFT study.

Critical behaviour of transport and thermal properties in GdAl2 intermetallic compound

1982 ◽  
Vol 28 (1-2) ◽  
pp. 29-43 ◽  
Author(s):  
J.B. Sousa ◽  
R.P. Pinto ◽  
M.M. Amado ◽  
M.E. Braga ◽  
Junji Sakurai
Keyword(s):  
Thermal Properties ◽  
Intermetallic Compound ◽  
Critical Behaviour

Magnetic, transport, and thermal properties of ternary intermetallic compound Nd2PtSi3

2001 ◽  
Vol 120 (5-6) ◽  
pp. 227-232 ◽  
Author(s):  
D.X. Li ◽  
S. Nimori ◽  
Y. Shiokawa ◽  
Y. Haga ◽  
E. Yamamoto ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Intermetallic Compound ◽  
Magnetic Transport ◽  
Ternary Intermetallic Compound

A DFT study of structural and thermal properties of 2D layers

2021 ◽  
Vol 121 (11) ◽  
Author(s):  
Abdul Majid ◽  
Hajra Kanwal ◽  
Salah Ud‐Din Khan ◽  
Ashfaq Ahmad
Keyword(s):  
Thermal Properties ◽  
Dft Study

A Density Functional Prediction on Phase Stability, Optical, Elastic and Thermal Properties of Metallic CuZr Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 32-38
Author(s):  
Ekta Jain ◽  
Gitanjali Pagare ◽  
Sankar P. Sanyal
Keyword(s):  
Crystal Structure ◽  
Thermal Properties ◽  
Intermetallic Compound ◽  
Plane Wave ◽  
Density Of States ◽  
Density Functional ◽  
Theoretical Data ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

An ab-initio investigation on structural, electronic, optical, elastic and thermal properties of CuZr intermetallic compound using full-potential linearized augmented plane wave method in the support of density functional theory at ambient condition have been performed. We have employed the generalized gradient approximation of (PBE) to indulgence the exchange correlation potential by solving Kohn-Sham equations. Total energy of CuZr as a function of the unit cell volume has been calculated using full potential linearized augmented plane wave (FP-LAPW) method in B1, B2 and B3 crystal structure to obtain the ground state properties. The study of different phases regarding their enthalpy vs. pressure variation is also presented. Our calculated structural parameters (a0 = 3.268 Å, B = 119 GPa and B' = 4.95) of CuZr are consistent with both the available experimental (a0 = 3.262 Å) and previously presented theoretical data (a0 = 3.280 Å, B = 121 GPa) for B2-type (CsCl) crystal structure. The results obtained from density of states (DOS) and optical spectra shows that the present compound is metallic. The value of density of states at the Fermi level N (EF) is found to 3.89 states/eV which is determined due to the contribution of ‘d’ like states of Cu and Zr and ‘p’ like states of Zr atom. The second order elastic constants are comparatively studied and an excellent agreement is found with other theoretical data. The trend of calculated elastic constants i.e. C11 - C12 > 0, C11 > 0, C44 > 0, C11 + 2C12 > 0 shows the stability criteria for B2-type (CsCl) crystal structure at ambient pressure. The sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been successfully calculated as a first theoretical prediction.

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