scholarly journals First-principles calculations of structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure

2018 ◽  
Vol 5 (7) ◽  
pp. 172247
Author(s):  
Bin Wang ◽  
Benyuan Ma ◽  
Wei Song ◽  
Zhe Fu ◽  
Zhansheng Lu
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
Dynamic Properties ◽  
Magnetic Moments ◽  
Debye Model ◽  
Ferromagnetic Phase ◽  
First Principles Calculations ◽  
Anisotropy Index

The structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo 2 FeB 2 were also studied with the quasi-harmonic Debye model. The volume of Mo 2 FeB 2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B–B bonds are strengthened and the B–Mo covalency decreases. Moreover, for all pressures, Mo 2 FeB 2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo 2 FeB 2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.

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.

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

2012 ◽  
Vol 95 (9) ◽  
pp. 2972-2978 ◽  
Author(s):  
Juhyuk Moon ◽  
Seyoon Yoon ◽  
Renata M. Wentzcovitch ◽  
Simon M. Clark ◽  
Paulo J.M. Monteiro
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Tricalcium Aluminate

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.

High-Pressure Elastic Properties of Polycyclic Aromatic Hydrocarbons Obtained by First-Principles Calculations

2019 ◽  
Vol 57 (5) ◽  
pp. 499-508
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  
Keyword(s):  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Elastic Properties ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
First Principles Calculations ◽  
Polycyclic Aromatic

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.

High pressure behaviour and elastic properties of a dense inorganic–organic framework

2016 ◽  
Vol 45 (10) ◽  
pp. 4303-4308 ◽  
Author(s):  
Guoqiang Feng ◽  
Xingxing Jiang ◽  
Wenjuan Wei ◽  
Pifu Gong ◽  
Lei Kang ◽  
...  
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
Powder Diffraction ◽  
First Principles ◽  
First Principles Calculations ◽  
Shear Moduli ◽  
X Ray ◽  
Young’S Moduli ◽  
Poisson's Ratios ◽  
Organic Framework

The hydrostatic behaviour of a cubic dense inorganic–organic framework [DABCOH22+][K(ClO4)3] has been systematically studied via high-pressure synchrotron X-ray powder diffraction. Further first principles calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of this material.

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.

Sign in / Sign up

Export Citation Format

Share Document