Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

Liu, Yangzhen; Jiang, Yehua; Zhou, Rong; Liu, XiFeng; Feng, Jing

doi:10.1016/j.ceramint.2014.10.167

Cited by 31 publications

(15 citation statements)

References 35 publications

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“…1. Generally speaking, the calculated structural parameters accord well with their experimental [13][14][15][16]18] and previous theoretical [20,44,[46][47][48][49][50][51][52][53][54][55][56][57] values. In particular, each lattice parameter differs from its experimental value by less than 2%.…”

Section: Structural and Electronic Propertiessupporting

confidence: 85%

“…Then, the calculated values of second order elastic constants allow us to determine the polycrystalline bulk modulus (B), shear modulus (G), Young's modulus (E) and Poisson's ratio (σ) using the Voigt-Reuss-Hill (VHR) approach [61][62][63]. The calculated values of above physical quantities coincide with previous experimental and theoretical results [45,50,55,57]. We have conducted ab initio linear response calculations [58,59] of phonon dispersion curves and phonon density of states for orthorhombic Mo 2 C. The calculated phonon spectrum confirms the dynamical stability of Mo 2 C in its orthorhombic ζ-Fe 2 N-type crystal structure.…”

Section: Introductionsupporting

confidence: 81%

“…Then, the values of bulk modulus (B) and its pressure derivative (B ′ ) were obtained by minimizing the crystal total energy for different values of the crystal volume by means of the Murnaghan equation of state [73]. The calculated values of the lattice parameters (a, b and c), the internal free coordinates (x M o , y M o , z M o and y C ), the bulk modulus (B) and its pressure derivative (B ′ ), and their comparison with available experimental [13][14][15][16]18] and theoretical results [20,44,[46][47][48][49][50][51][52][53][54][55][56][57] are presented in Tab. 1.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

“…The unique physical and chemical properties of Mo 2 C have motivated theoreticians to investigate its structural, elastic, mechanical, electronic and vibrational properties. A large number of theoretical works [20,[46][47][48][49][50][51][52][53][54][55][56][57] exist on its physical properties. Ab inito pseudopotential calculations [20] within the local density approximation (LDA) made on both phases of Mo 2 C have indicated that the orthorhombic phase is slightly lower in energy that the hexagonal one.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Karaca

Baǧcı

Tütüncü

et al. 2019

Journal of Alloys and Compounds

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We have studied the structural, electronic, elastic, mechanical, vibrational and electron-phonon interaction properties of Mo 2 C crystallizing in the simple orthorhombic ζ-Fe 2 N-type crystal structure by using the generalized gradient approximation of the density functional theory and the plane wave ab initio pseudopotential method. A critical assessment of the calculated electronic structure and density of states reveals that the bonding in in this material is a combination of covalent, ionic and metallic in nature. The calculated values of the second order elastic constants signal its mechanical stability. An examination of the calculated Eliashberg spectral function reveals that Mo-related phonon modes couple strongly to electrons due to the significant presence of Mo d electrons at the Fermi energy. From the integration of this spectral function, the value of average electron-phonon coupling parameter is determined to be of the intermediate strength 0.709. Finally, the value of the superconducting critical temperature is calculated to be 7.37 K, in excellent accordance with its measured value of 7.30 K.

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Section: Structural and Electronic Propertiessupporting

confidence: 85%

Section: Introductionsupporting

confidence: 81%

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Karaca

Baǧcı

Tütüncü

et al. 2019

Journal of Alloys and Compounds

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“…The specific heat capacity was calculated utilizing the rule of mixtures for AlN, Mo, Mo 2 C, and YAlO 3 under the assumption of non-reactivity between the phases [11]- [13]. Specific heat capacity data for constituent materials from NIST [14] (AlN and Mo); Liu, et al [15] (Mo 2 C); and Hurst, et al [16] (YAlO 3 , using Kopp's Law) were used to calculate the composite specific heat capacity. Plots of calculated specific heat capacity data are displayed in Figure 4.…”

Section: Specific Heat Capacity Calculations Measurements and Resultsmentioning

confidence: 99%

Characterization of AlN-based Ceramic Composites for Use as Millimeter Wave Susceptor Materials at High Temperature: High Temperature Thermal Properties of AlN:Mo with 0.25% to 4.0% Mo by Volume

et al. 2019

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In order to begin to evaluate and model the suitability of high temperature ceramic composites, such as AlN:Mo, as susceptor materials for power beaming applications, the electromagnetic, thermal, and mechanical properties of the material must be known at elevated temperatures. Work reported here focuses on the development of thermal property datasets for AlN:Mo composites ranging from 0.25% to 4.0% Mo by volume. To calculate thermal conductivity of the AlN:Mo composite series, specific heat capacity, thermal diffusivity, and density data were acquired. The calculated specific heat capacity, Cp, of the set of AlN:Mo composites was, on average, found to be approximately 803 J/kgK at 100 °C and to increase to approximately 1133 J/kgK at 1000 °C, with all values to be within +/- 32 J/kgK of the average at a given temperature. These calculated specific heat capacity values matched values derived from DSC measurements to within the expected error of the measurements. Measured thermal diffusivity, α, of the set of AlN:Mo composites was, on average, found to be approximately 3.93 x 10-1 cm2/s at 100 °C and to increase to approximately 9.80 x 10-2 cm2/s at 1000 °C, with all values within +/- 1.84 x 10-2 cm2/s of the average at a given temperature. Thermal conductivity, k, for the set of AlN:Mo composites was found to be approximately 108 W/mK at 100 °C and to decrease to approximately 38 W/mK at 1000 °C, with all values within +/- 5.3 W/mK of the average at a given temperature. Data trends show that increasing Mo content correlates to lower values of of Cp, α, and k at a given temperature.

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Defect Engineering: Synthesis and Electrochemical Properties of Two‐Dimensional Mo_1.74CT_z MXene

Ronchi,

Halim,

Chen

et al. 2024

Small Science

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The creation of vacancies and/or pores into two‐dimensional materials, like graphene and MXenes, has shown to increase their performance for sustainable applications. However, a simple and affordable method with controlled and tailorable vacancy concentration and/or pores size remains challenging. Herein, a simple and reproducible method is presented for controlled synthesis of Mo1.74CTz MXene with randomly distributed vacancies and pores, obtained from selective etching of both Ga and Cr in the Cr‐alloyed MAX‐phase like precursor Mo1.74Cr0.26Ga2C. Structural and compositional analysis of the 3D alloy show ≈13% Cr on the metal site, homogeneously distributed between different particles and within the atomic structure. After etching, it translates to Mo1.74CTz MXene, exhibiting defect‐rich sheets. Notably, the incorporation of Cr facilitates a shorter etching time with an improved yield compared to Mo2CTz. The Mo1.74CTz MXene displays excellent electrochemical properties, almost doubling the capacitance values (1152 F cm−3 and 297 F g−1 at 2 mV s−1 scan rate), compared to its pristine counterpart Mo2CTz. The presented method and obtained results suggest defect engineering of MXenes through precursor alloying as a pathway that can be generalized to other phases, to further improve their properties for various applications.

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Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

Cited by 31 publications

References 35 publications

Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Characterization of AlN-based Ceramic Composites for Use as Millimeter Wave Susceptor Materials at High Temperature: High Temperature Thermal Properties of AlN:Mo with 0.25% to 4.0% Mo by Volume

Defect Engineering: Synthesis and Electrochemical Properties of Two‐Dimensional Mo_1.74CT_z MXene

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Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

Cited by 31 publications

References 35 publications

Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Theoretical investigation of electron-phonon interaction in the orthorhombic phase of Mo2C

Characterization of AlN-based Ceramic Composites for Use as Millimeter Wave Susceptor Materials at High Temperature: High Temperature Thermal Properties of AlN:Mo with 0.25% to 4.0% Mo by Volume

Defect Engineering: Synthesis and Electrochemical Properties of Two‐Dimensional Mo1.74CTz MXene

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Product

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About

Defect Engineering: Synthesis and Electrochemical Properties of Two‐Dimensional Mo_1.74CT_z MXene