Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system from first-principles calculations

2015 ◽  
Vol 86 ◽  
pp. 177-185 ◽  
Author(s):  
Shuai Liu ◽  
Yongzhong Zhan ◽  
Junyan Wu ◽  
Xuanchen Wei
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Insight Into

scholarly journals First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems

2020 ◽  
Vol 56 (1) ◽  
pp. 109-118 ◽  
Author(s):  
Y.-Y. Huang ◽  
B. Wu ◽  
F. Li ◽  
L.-L. Chen ◽  
Z.-X. Deng ◽  
...  
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Thermodynamic Property ◽  
Phase Equilibria ◽  
First Principles ◽  
Critical Evaluation ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Property Data ◽  
Self Consistent

This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.

The structural, elastic and thermodynamic properties of intermetallic phases in Mg–Sn–Si–Ca(Sr) alloys: A first-principles study

2018 ◽  
Vol 32 (22) ◽  
pp. 1850246
Author(s):  
Yan Li ◽  
Yuhong Zhao ◽  
Hua Hou ◽  
Xiaomin Yang
Keyword(s):  
Mechanical Properties ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Poisson Ratio ◽  
Debye Model ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Anisotropy Index ◽  
Cohesive Energies

The structural, elastic and thermodynamic properties of Mg2Si, Mg2Sn, CaMgSi and MgSnSr phases in Mg–Sn–Si–Ca(Sr) alloys have been investigated by implementing first-principles calculations. Formation enthalpies and cohesive energies show that MgSnSr has the strongest alloying ability and CaMgSi has the highest structural stability. The bulk modulus B, shear modulus G, Young’s modulus E, G/B, Poisson ratio [Formula: see text], anisotropy index A[Formula: see text] are estimated after evaluating the elastic constants. The mechanical properties are further analyzed and discussed. Finally, the Gibbs free energy and Debye temperature of these phases are calculated by means of the quasi-harmonic Debye model in temperature ranging from 0 K to 1000 K.

scholarly journals Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (50) ◽  
pp. 28693-28699 ◽  
Author(s):  
Shuanglun Wang ◽  
Yong Pan ◽  
Yuanpeng Wu ◽  
Yuanhua Lin
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Insight Into

The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle 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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