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<p>The present study delivers a comprehensive theoretical framework for determining key physical and thermodynamic characteristics of face-centered cubic (FCC) crystals by employing the Statistical Moment Method (SMM) (Tang and Hung in Phys Status Solidi b 149–511, 1988. <a href="https://doi.org/10.1002/pssb.2221490212">https://doi.org/10.1002/pssb.2221490212</a>; Cuong, Hoc, Trung, Thao, and Phan in Phys Rev B 106:094103, 2022. <a href="https://doi.org/10.1103/PhysRevB.106.094103">https://doi.org/10.1103/PhysRevB.106.094103</a>; Hoc, Dat, and Thanh in Mod Phys Lett B 37:2350006, 2023. <a href="https://doi.org/10.1142/S0217984923500069">https://doi.org/10.1142/S0217984923500069</a>; Hoa, Hoc, and Dat in Physics 5:59, 2023. <a href="https://doi.org/10.3390/physics5010005">https://doi.org/10.3390/physics5010005</a>). It provides analytical formulations for quantities such as binding energy, crystal structural parameters, Helmholtz free energy, and various structural metrics—namely, atomic displacement from equilibrium, nearest-neighbor distance, lattice constant, molar volume, and density. Thermodynamic quantities including the volumetric thermal expansion coefficient, isothermal bulk modulus, and both isochoric and isobaric heat capacities are also derived within the same formalism. The work focuses specifically on iridium (Ir), presenting numerical analyses of how its lattice constant, volume, thermal expansion coefficient, and isobaric heat capacity vary with temperature and pressure—spanning up to 2500&#xa0;K and 300&#xa0;GPa. The theoretical predictions are benchmarked against experimental data and alternative theoretical approaches, showing strong agreement and validating the robustness of the method.</p>

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Thermodynamic Properties of Iridium from SMM Calculations: Dependence on Temperature and Pressure

  • 期刊论文

  • 发表日期：

    2026年4月17日

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  • Nguyen Quang Hoc,
  • Duong Dai Phuong,
  • Hua Xuan Dat,
  • Tran Ky Vi,
  • Le Thuy Duong,
  • Tran Thi Bich Ngoc,
  • Vo Thi Ngoc Mai,
  • Vu Thi Hong Ngoc,
  • Anh-Tuan Tran

摘要

The present study delivers a comprehensive theoretical framework for determining key physical and thermodynamic characteristics of face-centered cubic (FCC) crystals by employing the Statistical Moment Method (SMM) (Tang and Hung in Phys Status Solidi b 149–511, 1988. https://doi.org/10.1002/pssb.2221490212; Cuong, Hoc, Trung, Thao, and Phan in Phys Rev B 106:094103, 2022. https://doi.org/10.1103/PhysRevB.106.094103; Hoc, Dat, and Thanh in Mod Phys Lett B 37:2350006, 2023. https://doi.org/10.1142/S0217984923500069; Hoa, Hoc, and Dat in Physics 5:59, 2023. https://doi.org/10.3390/physics5010005). It provides analytical formulations for quantities such as binding energy, crystal structural parameters, Helmholtz free energy, and various structural metrics—namely, atomic displacement from equilibrium, nearest-neighbor distance, lattice constant, molar volume, and density. Thermodynamic quantities including the volumetric thermal expansion coefficient, isothermal bulk modulus, and both isochoric and isobaric heat capacities are also derived within the same formalism. The work focuses specifically on iridium (Ir), presenting numerical analyses of how its lattice constant, volume, thermal expansion coefficient, and isobaric heat capacity vary with temperature and pressure—spanning up to 2500 K and 300 GPa. The theoretical predictions are benchmarked against experimental data and alternative theoretical approaches, showing strong agreement and validating the robustness of the method.