scholarly journals Effect of pressure on mechanical and thermodynamic properties of Al<sub>7</sub>Cu<sub>2</sub>Fe phase

2021 ◽  
Vol 38 (04) ◽  
pp. 427-432
Author(s):  
Dafu TANG ◽  
Jinzhong TIAN ◽  
Yongmei ZHANG
Keyword(s):  
Thermodynamic Properties ◽  
Effect Of Pressure

scholarly journals Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

2015 ◽  
Vol 33 (4) ◽  
pp. 699-708 ◽  
Author(s):  
Mokhtar Berrahal ◽  
Mohammed Ameri ◽  
Y. Al-Douri ◽  
U. Hashim ◽  
Dinesh Varshney ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Debye Model ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Filled Skutterudite ◽  
Effect Of Pressure ◽  
Lmto Method

AbstractThe paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

First-principles Study on Effect of Pressure and Temperature on Mechanical, Thermodynamic Properties, and Electronic Structure of Ni3Al Alloy

2018 ◽  
Vol 47 (12) ◽  
pp. 3651-3658
Author(s):  
Niu Xiaofeng ◽  
Huang Zhiwei ◽  
Yan Peiwen ◽  
Wang Baojian ◽  
Song Zhenliang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Effect Of Pressure ◽  
First Principles Study ◽  
Ni3al Alloy

The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

2017 ◽  
Vol 428 ◽  
pp. 287-292 ◽  
Author(s):  
Ting Song ◽  
Xiao-Wei Sun ◽  
Jun-Hong Tian ◽  
Xiao-Ping Wei ◽  
Gui-Xin Wan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Heusler Alloy ◽  
Effect Of Pressure
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