High-pressure heat capacity of chromiumnear the néel line

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.

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Modification of the general method of determination of the heat capacity of liquids in high pressure crucibles by differential scanning calorimetry

Thermochimica Acta ◽

10.1016/0040-6031(93)80553-m ◽

1993 ◽

Vol 222 (2) ◽

pp. 203-207 ◽

Cited By ~ 3

Author(s):

M.D.Contreras Claramonte ◽

F.Girela Vilchez ◽

A.Parera Vialard

Keyword(s):

Differential Scanning Calorimetry ◽

Heat Capacity ◽

High Pressure ◽

Scanning Calorimetry ◽

Method Of Determination ◽

General Method

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Multiprobe experiments under high pressure: Resistivity, magnetic susceptibility, heat capacity, and thermopower measurements around 5 GPa

Review of Scientific Instruments ◽

10.1063/1.3360819 ◽

2010 ◽

Vol 81 (4) ◽

pp. 043908 ◽

Cited By ~ 15

Author(s):

D. Jaccard ◽

K. Sengupta

Keyword(s):

Heat Capacity ◽

High Pressure ◽

Magnetic Susceptibility

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

Zeitschrift für Naturforschung A ◽

10.5560/zna.2013-0069 ◽

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.

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