Hosam O. Elansary¹, Naveed A. Noor², Syed M. Ahmad³, Humza Riaz³, Sohail Mumtaz^4,*

Chalcogenide Letters, Vol.23, No.1, 2026, DOI:10.32604/cl.2026.076592 - 26 January 2026

Abstract Ferrites are remarkable compounds for energy harvesting and spintronic applications. For this purpose, mechanically stable, thermodynamic, photo-catalytic, and ferromagnetic characteristics of ferrites Al₂Mn(S/Se)₄ have been investigated significantly using PBEsol-GGA and modified Becke Johnson potential (TB-mBJ). In order to determine structural stability, we calculate formation energy (E_f) and Born stability criteria that confirm the structural stability of the Al₂Mn(S/Se)₄. 2D and 3D plots of Poisson’s ratio (υ) and linear compressibility are also used to indicate the stability of these materials. Additionally, thermodynamic characteristics reveal that both ferrites are stable. Spin-polarized electronic properties indicate that both ferrites are ferromagnetic More >

Yonggang Tong^1,*, Kai Yang¹, Pengfei Li¹, Yongle Hu¹, Xiubing Liang^2,*, Jian Liu³, Yejun Li⁴, Jingzhong Fang¹

CMC-Computers, Materials & Continua, Vol.86, No.1, pp. 1-15, 2026, DOI:10.32604/cmc.2025.071890 - 10 November 2025

Abstract (NbZrHfTi)C high-entropy ceramics, as an emerging class of ultra-high-temperature materials, have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional high-temperature properties. This study systematically investigates the mechanical properties of (NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory, combined with the Debye-Grüneisen model, to explore the variations in their thermophysical properties with temperature (0–2000 K) and pressure (0–30 GPa). Thermodynamically, the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in (NbZrHfTi)C. The calculated results of the elastic stiffness constant indicate that the… More >

Q. N. Gao^a, H. L. Zhang^a, Z. H. Dong^a, Y. J. Liu^b, N. N. Zhou^a, P. P. Zhang^a, J. Wang^c,*

Chalcogenide Letters, Vol.22, No.3, pp. 205-221, 2025, DOI:10.15251/CL.2025.223.205

Abstract The structural, mechanical, electronic, and thermodynamic properties of CuC_xSnC_1-xTe (x = 0, 0.03125, 0.0625, 0.125, and 0.25) are investigated through first-principles calculations. The studied structures are all cubic and own negative enthalpy of formation. The elastic constants and mechanical properties (B, G, E and ν) are predicted. The bandgap of SnTe evaluated by HSE06 is 0.25 eV, closing to the experimental data 0.19 eV. All studied Cu-doped compounds behave metallic. In addition, the thermodynamic properties (G, H, S, C_P, and CC_V) of the materials, together with the bulk modulus and thermal expansion coefficient versus temperature have been More >

H. J. Hou^a,*, Su Fan^a, H. Y. Wang^a, W. X. Chen^a, X. W. Lu^a, S. R. Zhang^b, L. H. Xie^c

Chalcogenide Letters, Vol.21, No.2, pp. 189-200, 2024, DOI:10.15251/CL.2024.212.189

Abstract The electronic structure, elastic and thermodynamic properties of Cu₂MgSnS₄ was studied based on density functional theory (DFT). The results show that Cu₂MgSnS₄ is a direct bandgap semiconductor. The B/G of Cu₂MgSnS₄ is greater than 1.75, indicating that Cu₂MgSnS₄ is a ductile material. Through the study of thermodynamic properties, it is found that the temperature increases, the bulk modulus B and Debye temperature θ decrease, while the heat capacity C_v, entropy S, Grüneisen constant γ and thermal expansion coefficient increase, and the heat capacity is close to the Dulong-Petit limit. As the pressure increases, the bulk modulus B, Debye More >

G. Hao^a,*, H. J. Hou^a, S. R. Zhang^b, L. H. Xie^c

Chalcogenide Letters, Vol.21, No.1, pp. 39-51, 2024, DOI:10.15251/CL.2024.211.39

Abstract The physical properties of CdS is calculated by using the first principles pseudopotential plane wave method based on density functional theory (DFT). The calculated lattice parameters and elastic constants agree well with other theoretical values, and the crystal is determined to be structurally stable by the Born mechanical stability condition. The Debye temperature, Grüneisen parameters, heat capacity and thermal expansion coefficient of CdS under high temperature and high pressure were studied successfully by using the quasi-harmonic Debye model. The influence of pressure on thermal expansion coefficient and Debye temperature is greater than that of temperature. More >

S. Pal^a, D. Sharma^b, M. Chandra^c, M. Mittal^d, P. Singh^e, M. Lal^f, A. S. Verma^g,h,*

Chalcogenide Letters, Vol.21, No.1, pp. 1-9, 2024, DOI:10.15251/CL.2024.211.1

Abstract In this paper, we present thermodynamic properties such as heat of formation, heat of fusion and entropy of fusion for chalcopyrite structured solids with the product of ionic charges and nearest neighbour distance d (Å). The heat of formation (∆Hf) of these compounds exhibit a linear relationship when plotted on a log-log scale against the nearest neighbour distance d (Å), but fall on different straight lines according to the ionic charge product of the compounds. On the basis of this result two simple heat of formation (∆H_f)——heat of fusion (∆H^F), and heat of formation (∆H_f)——entropy of fusion… More >

A. Ouahab^a,*, L. Boudaoud^a, N. Boudaoud^b, H. Bradai^a, N. Hachemi^a, S. Menezla^c, N. Bounefla^a

Chalcogenide Letters, Vol.21, No.7, pp. 529-541, 2024, DOI:10.15251/CL.2024.217.529

Abstract The structural and electronic properties of (CdS, CdSe, and CdTe) compounds in rock-salt, zinc-blend, and wurtzite crystal structures were calculated using ab initio calculation. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. Under the context of density functional theory DFT, the calculations were carried out using the full potential linearized augmented plane wave FP-LAPW approach. The generalized gradient approximations GGA-PBE established by Perdew-Burke-Ernzerhof and the local density approximation LDA and modified Bucke Jhonson have both been employed for the exchange-correlation energy and related potential MBJ.… More >

Muhammad Abdullah Khan¹, Muhammad Usman², Yuhong Zhao^1,3,4,*

CMC-Computers, Materials & Continua, Vol.81, No.2, pp. 1905-1952, 2024, DOI:10.32604/cmc.2024.054691 - 18 November 2024

Abstract This comprehensive review examines the structural, mechanical, electronic, and thermodynamic properties of Mg-Li-Al alloys, focusing on their corrosion resistance and mechanical performance enhancement. Utilizing first-principles calculations based on Density Functional Theory (DFT) and the quasi-harmonic approximation (QHA), the combined properties of the Mg-Li-Al phase are explored, revealing superior incompressibility, shear resistance, and stiffness compared to individual elements. The review highlights the brittleness of the alloy, supported by B/G ratios, Cauchy pressures, and Poisson’s ratios. Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics, while Mulliken population analysis emphasizes significant electron transfer within the… More >

Dugang Guo^{1, *}

FDMP-Fluid Dynamics & Materials Processing, Vol.15, No.4, pp. 419-430, 2019, DOI:10.32604/fdmp.2019.07831

Abstract The role of different grid search computer algorithms for the determination of the thermodynamic properties of water and steam in the p-T and P-S planes has been investigated via experimental and analytical methods. The results show that the spline interpolation grid search algorithm and the power grid search algorithm are more efficient, stable and clear than other algorithms. More >

Ching-Feng Yu¹, Wen-Hwa Chen^1,2, Kun-Ling Chen¹, Hsien-Chie Cheng^2,3

CMC-Computers, Materials & Continua, Vol.36, No.2, pp. 203-229, 2013, DOI:10.3970/cmc.2013.036.203

Abstract The investigation assesses the thermal-mechanical and thermodynamic properties of various graphene sheets using a modified Nosé-Hoover (NH) thermostat method incorporated with molecular dynamics (MD) simulation. The investigation begins with an exploration of their thermal-mechanical properties at atmospheric pressure, including Young’s modulus, shear modulus, Poisson’s ratio, specific heats and linear and volumetric coefficients of thermal expansion (CTE). Two definitions of the line change ratio (ΔL/L) are utilized to determine the linear CTE of graphene sheets, and the calculations are compared with each other and data in the literature. To estimate the volumetric CTE values, the Connolly… More >