First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure

Liu, Na; Wang, Xueye; Wan, Yali

doi:10.1016/j.intermet.2015.06.024

Cited by 13 publications

(3 citation statements)

References 38 publications

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“…It is accepted that if the Poisson's ratio is around 0.1, the solid shows covalent bonding characteristics, if it is around 0.25, it demonstrates ionic bonding characteristics [32,33]. For the values between 0.25 and 0.5, the central forces dominate [34]. As shown in Table 2 that the inter atomic forces of Ir3Hf seem to be central forces whereas Ir3Nb seems to have ionic bonding characteristics.…”

Section: Structural and Elastic Propertiesmentioning

confidence: 97%

Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys

Arıkan

2019

Sakarya University Journal of Science

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The mechanical, electronic and vibrational properties of Ir-based refractory superalloys (Ir3Hf and Ir3Nb) in the L12 structure were studied in the framework of ab initio calculations. The obtained equilibrium lattice constants and bulk modulus were reported and compared with the existing data. The elastic constants of alloys were determined using energy strain method. The results were utilised to evaluate mechanical stability of alloys in the crystal structure of L12. Both alloys were found to be mechanically stable based on the Pugh's criteria. Subsequently, electronic band structures and partial and total densities of states have been obtained for Ir3Hf and Ir3Nb. The band structures of alloys demonstrated metallic behaviour whilst the conductivity was mostly governed by Ir 5d states for both alloys. Moreover, phonon distribution curves of both alloys were obtained by employing the linear response technique within the density functional theory. Both alloys are found to be dynamically stable based on phonon modes evaluation.

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Section: Structural and Elastic Propertiesmentioning

confidence: 97%

Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys

Arıkan

2019

Sakarya University Journal of Science

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“…It is accepted that if the Poisson's ratio is about 0.1, the solid shows covalent bonding characteristics, if it is about 0.25, it demonstrates ionic bonding characteristics [38,39]. For the values between 0.25 and 0.5, the central forces dominate [40].…”

Section: Structural and Elastic Propertiesmentioning

confidence: 99%

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

İyigör

2019

Sakarya University Journal of Science

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A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa3 in the cubic structure. This study presents extensive properties including mechanical, electronic, vibrational and thermodynamical by means of generalised gradient approximation approach within the density functional theory. The equilibrium lattice constant and bulk modulus of the compound are obtained via energy-volume data. The mechanical stability evaluation is conducted based on Born's criteria using elastic constants. Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa3. The electronic band structure of the compound reveals a metallic character with highest contribution to the conductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtained by employing the linear response technique. The results indicate a dynamically stable compound. Finally, thermodynamic properties such as entropy and specific heat value and the results are presented.

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“…Chen et al [7] exhibited the elastic constants and moduli of binary L1 2 Ir-based compounds at ground states by first-principles calculations, and reported the higher elastic moduli of these compounds together with their brittle characteristics in nature. Liu et al [8] studied the elastic and thermodynamic properties of Ir 3 Nb and Ir 3 V under varying pressure (0-50 GPa) and temperature (0-1200 K), and found that both compounds were stable without phase transformations.…”

Section: Introductionmentioning

confidence: 99%

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Chen

Geng

et al. 2019

Crystals

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The effects of refractory metals on physical and thermodynamic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds were investigated using local density approximation (LDA) and generalized gradient approximation (GGA) methods within the first-principles calculations based on density functional theory. The optimized lattice parameters were both in good compliance with the experimental parameters. The GGA method could achieve an improved structural optimization compared to the LDA method, and thus was utilized to predict the elastic, thermodynamic and electronic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds. The calculated mechanical properties (i.e., elastic constants, elastic moduli and elastic anisotropic behaviors) were rationalized and discussed in these intermetallics. For instance, the derived bulk moduli exhibited the sequence of Ti3Ir < Nb3Ir < V3Ir < Cr3Ir < Mo3Ir. This behavior was discussed in terms of the volume of unit cell and electron density. Furthermore, Debye temperatures were derived and were found to show good consistency with the experimental values, indicating the precision of our calculations. Finally, the electronic structures were analyzed to explain the ductile essences in the iridium compounds.

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First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure

Cited by 13 publications

References 38 publications

Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys

Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

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