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Prediction of dynamical, thermodynamic and mechanical properties of RuMnAs compound under hydrostatic pressure
DIPANGKAR KALITA YUHIT GUPTA ATUL SAXENA
Volume 45 Published: 26 July 2022 Article ID 0144
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https://www.ias.ac.in/article/fulltext/boms/045/0144 -
Keywords
Half-Heusler compound ;mechanical ;dynamical ;thermodynamical ;hydrostatic pressure. -
Abstract
The mechanical, dynamical and thermodynamical properties of the RuMnAs compound have been explored using the first-principle calculations under hydrostatic pressure. The sample material is stable in the FCC cubic phaseverified by the elastic constants and positive cohesive energy up to a pressure of 15 GPa. The positive phonon frequency further strengthened the dynamical stability of the material in the cubic phase. The lattice constant of the system decreases linearly with the influence of pressure. The independent elastic constants (C$_{11}$ and C$_{12}$), hardness of the material, ionic bonding and the ductility of the system increase almost linearly due to applied pressure. The thermodynamics study reflects that pressure has a negative effect on heat capacity, coefficient of thermal expansion and Gruneisen parameter in the examined compound, although Debye temperature increases with increased pressure.
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Author Affiliations
DIPANGKAR KALITA1 YUHIT GUPTA2 ATUL SAXENA1
- Department of Physics, North-Eastern Hill University, Shillong 793022, India
- Department of Physics, Sant Longowal Institute of Engineering and Technology, Sangrur 148106, India
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Dates
- Published
- 26 July 2022
- Manuscript received
- 28 January 2022
- Accepted
- 5 April 2022
- Final version published online
- 26 July 2022
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