Structural Phase Transition and Elastic Properties of Thorium Pnictides at High Pressure

Abstract

Subject classification: 62.20.Dc; 64.70.Kb; S1.5We have calculated the structural and elastic properties of thorium mono-pnictides at high pressure, for the first time, using a suitable interionic potential. This method has been found quite satisfactory in the case of uranium compounds, and describes the crystal properties in the framework of ionic model. The calculated equation of state, phase transition pressures for B1 to B2 transition and bulk modulus etc. in the case of all four ThX (X ¼ N, P, As, Sb) compounds agree well with the experimental results. We have also reported the higher order elastic constants and discuss the dominance of various types of forces in them.

Structural phase transition and elastic properties of thorium pnictides at high pressure

“…(ii) To determine the model parameters b and p of this potential, Aynyas et al [1] have used the equilibrium condition…”

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In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.

In a paper entitled 'Structural phase transition and elastic properties of thorium pnictides at high pressure', Aynyas et al [1] have calculated the structural and elastic properties of thorium monopnictides at high pressure by using the rigid ion potential model.

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“…The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.In a paper entitled 'Structural phase transition and elastic properties of thorium pnictides at high pressure', Aynyas et al [1] have calculated the structural and elastic properties of thorium monopnictides at high pressure by using the rigid ion potential model. Though the model used by them is too good and simple to explain these properties and gives values close to the experimental findings, the model theory and method of calculation given by them is neither the realistic nor the actual one.…”

“…In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.…”

Ab initio study of elastic and electronic properties of cubic thorium pnictides ThPn and Th3Pn4 (Pn = P, As, and Sb)

“…Despite a number of interesting results on the physical properties of ThPn and Th 3 Pn 4 materials, the data on their mechanical behavior and electronic properties, to our knowledge, are limited to several early works devoted mainly to mono-pnictides ThPn [5,[9][10][11][12][13][14][15][16][17].…”