Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe, Ru, Os) compounds from first-principles calculations

2021 ◽  
Vol 127 (5) ◽  
Author(s):  
Jin Zhang ◽  
Hao Guo ◽  
Anran Chen ◽  
Yao Zhou ◽  
Jie Yang ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Cscl Type

First-Principles Investigations on Electronic, Elastic and Thermodynamic Properties of VN under High Pressure

2012 ◽  
Vol 550-553 ◽  
pp. 2805-2809 ◽  
Author(s):  
Ai Min Hao ◽  
Xiao Cui Yang ◽  
Li Xin Zhang ◽  
Qi Zhou Zhang
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Basis Set ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Elevated Pressures ◽  
Cscl Type

An investigation on electronic, elastic and thermodynamic properties of VN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. At elevated pressures VN is predicted to undergo a structural phase transition from the relatively open NaCl-type structure into the denser CsCl-type atomic arrangement. The predicted transition pressure is 189 GPa. The elastic constants, Debye temperature as a function of pressure and temperature of VN are presented.

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.

First-principles Calculations of Bulk and Interfacial Thermodynamic Properties of the T1 phase in Al-Cu-Li alloys

2021 ◽  
Vol 202 ◽  
pp. 114009
Author(s):  
Beomjin Na ◽  
Bi-Cheng Zhou ◽  
C. Wolverton ◽  
Kyoungdoc Kim
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations

Structural and thermodynamic properties of OsN 2 from first-principles calculations

2011 ◽  
Vol 20 (4) ◽  
pp. 045101 ◽  
Author(s):  
Chun-Mei Liu ◽  
Ni-Na Ge ◽  
Zhi-Jian Fu ◽  
Yan Cheng ◽  
Jun Zhu
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations

Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations

2016 ◽  
Vol 30 (35) ◽  
pp. 1650414 ◽  
Author(s):  
Mingliang Wang ◽  
Zhe Chen ◽  
Dong Chen ◽  
Cunjuan Xia ◽  
Yi Wu
Keyword(s):  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Coefficient Of Thermal Expansion ◽  
Local Density ◽  
Debye Model ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Experimental Values

The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E–V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.

Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations

2021 ◽  
pp. 117169
Author(s):  
XiaoYu Chong ◽  
Jorge Paz Soldan Palma ◽  
Yi Wang ◽  
Shun-Li Shang ◽  
Fivos Drymiotis ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations
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