FIRST-PRINCIPLES CALCULATIONS OF STRUCTURE, STABILITY AND THERMODYNAMIC PROPERTIES OF fcc-6LiT UNDER HIGH TEMPERATURES AND PRESSURES

2011 ◽  
Vol 25 (05) ◽  
pp. 333-344 ◽  
Author(s):  
CHENGHUA HU ◽  
FENG WANG ◽  
CHUANHUI XIA ◽  
ZHOU ZHENG ◽  
WEIYI REN
Keyword(s):  
Heat Capacity ◽  
Melting Point ◽  
Thermodynamic Properties ◽  
Debye Temperature ◽  
High Temperatures ◽  
First Principles ◽  
Critical Pressure ◽  
Structure Stability ◽  
First Principles Calculations ◽  
Different Temperatures

We perform first-principles calculations for fcc-6 LiT in order to study its structure, stability and thermodynamic properties under high temperatures and pressures. We find that melting point of 6 LiT (0 GPa) is about 680 K, and rise with the pressures. Reverse equivalent pressure P r and critical pressure P c of different temperatures are predicted from [Formula: see text] or [Formula: see text], and they are found to increase with temperature. 6 LiT should be stable under the condition of P < 80 GPa and T < 680 K . We also find that pressure and temperature will cause different effect of shear on the {100} and {110} planes. Heat capacity of different pressures increase with temperature and closes to the Dulong–Petit limit at higher temperatures. Debye temperature decreases with temperature, and increases with pressure.

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.

First-Principles Calculations of Elastic and Thermodynamic Properties of Cubic CdTe

2011 ◽  
Vol 268-270 ◽  
pp. 886-891
Author(s):  
Ben Hai Yu ◽  
Dong Chen
Keyword(s):  
Experimental Data ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Lattice Constants ◽  
Temperature And Pressure ◽  
The Relationship

the equilibrium lattice constants, elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K, the relationship between bulk modulusBand pressure is also obtained. The results gained from this model will provide overall predictions accurately for the temperature and pressure dependence of various quantities such as the bulk modulus, the heat capacity and the thermal expansion coefficient. More over, the dependences between Debye temperature and temperature are also successfully obtained. Our results are compared with the experimental data and discussed in light of previous works.

THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (19) ◽  
pp. 1341035 ◽  
Author(s):  
YONG CAO ◽  
JINGCHUAN ZHU ◽  
YONG LIU ◽  
ZHISHEN LONG
Keyword(s):  
Experimental Data ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
First Principles ◽  
Linear Expansion ◽  
Debye Model ◽  
Linear Expansion Coefficient ◽  
First Principles Calculations ◽  
Temperature Dependences

Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation

2016 ◽  
Vol 27 (01) ◽  
pp. 1650001
Author(s):  
Ning Wei ◽  
Xuefei Wang ◽  
Xuzhong Zuo
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Applied Pressure ◽  
Debye Model ◽  
Effect Of Temperature ◽  
Expansion Formula

The mechanical and thermodynamic properties of ZrAl2 alloy under high pressure are investigated by first-principles based on the density functional theory. Due to all the elastic constants of ZrAl2 alloy satisfy generalized stabilities criteria, ZrAl2 is mechanically stable under pressure up to 100[Formula: see text]GPa. By analyzing the value of B/G and Poisson’s ratio [Formula: see text] which are correlated with the ductility and brittleness of material, we found that ZrAl2 belongs to brittle material at pressure of 0–70[Formula: see text]GPa and will change from brittleness to ductility at 70[Formula: see text]GPa. Combining with high bulk modulus B and shear modulus G, the mechanical of properties will be improved under high pressure. Moreover, the thermodynamic properties, such as the Debye temperature [Formula: see text], heat capacity [Formula: see text] and thermal expansion [Formula: see text], are discussed using the quasi-harmonic Debye model. We noted that the Debye temperature [Formula: see text] is mainly dependent on the pressure and the effect of temperature on the heat capacity [Formula: see text] is more important than the applied pressure.

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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