Structural stability, elastic and thermodynamic properties of Au–Cu alloys from first-principles calculations

2018 ◽  
Vol 533 ◽  
pp. 58-62 ◽  
Author(s):  
Ge-Xing Kong ◽  
Xiao-Juan Ma ◽  
Qi-Jun Liu ◽  
Yong Li ◽  
Zheng-Tang Liu
Keyword(s):  
Thermodynamic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Cu Alloys

First-Principles Investigation of Structural Stability, Mechanical, Anisotropic, and Thermodynamic Properties of CeT2Al20 Intermetallics

2018 ◽  
Vol 73 (12) ◽  
pp. 1157-1167 ◽  
Author(s):  
He Ma ◽  
Xiaoyou Li ◽  
Wei Jiang ◽  
Xudong Zhang
Keyword(s):  
High Temperature ◽  
Thermodynamic Properties ◽  
Thermodynamic Parameters ◽  
Structural Stability ◽  
Elastic Constants ◽  
First Principles ◽  
Elastic Moduli ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Acoustic Velocities

AbstractFirst-principles calculations were carried out to explore the structural stability, elastic moduli, ductile or brittle behaviour, anisotropy, dynamical stability, and thermodynamic properties of pure Al and CeT2Al20 (T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies confirm that these intermetallics satisfy the conditions for structural stability. The elastic constants Cij, elastic moduli B, G, and E, and the hardness Hv indicate these intermetallics have higher hardness and the better resistance against deformation than pure Al. The values of Poisson’s ratio (v) and B/G indicate that CeT2Al20 intermetallics are all brittle materials. The anisotropic constants and acoustic velocities confirm that CeT2Al20 intermetallics are all anisotropic, but CeV2Al20, CeNb2Al20, and CeTa2Al20 are nearly isotropic. Importantly, the calculated thermodynamic parameters show that CeT2Al20 intermetallics exhibit better thermodynamic properties than pure Al at high temperature.

scholarly journals First-principles study on structural, electronic, vibrational and thermodynamic properties of Sr10(PO4)6X2(X = F, Cl, Br)

RSC Advances ◽  
2017 ◽  
Vol 7 (48) ◽  
pp. 30310-30319 ◽  
Author(s):  
Zhihong Yuan ◽  
Tao Gao ◽  
Yuanlei Zheng ◽  
Shenggui Ma ◽  
Mingli Yang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Structural Stability ◽  
Theoretical Investigation ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study

A theoretical investigation on the structural stability, electronic, vibrational, and thermodynamic properties of the strontium apatites Sr10(PO4)6X2(X = F, Cl, Br) is systematically conducted by the first-principles calculations.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

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