Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined Nb2ScAC2 MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (Cij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb2ScAC2 compound. Our compounds are brittle due to their Pugh's ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb2ScAC2 material is anisotropic, and Nb2ScAlC2 is harder than Nb2ScSiC2.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (Cv) and Debye temperature (ϴD) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries. 

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (A = Al, Si) compounds

This investigation reports the structural, electronic, bonding, elastic, mechanical, thermodynamic, thermal and optical characteristics of SiC polymorphs by DFT based GGA and hybrid HSE06 ab-initio computational methodology. SiC exhibits a multitude of structural orientations, with cubic (3C SiC) and hexagonal (4H SiC and 6H SiC) being the most prevalent. In my research, I aim to gain a comprehensive understanding of these SiC polymorphs and their potential suitability for high-temperature applications, especially as a cladding material for accident-tolerant fuel (ATF) in new-generation nuclear power plants (NPPs). The structural stability is ensured by geometry optimization and the relaxed parameters are agreed well with the previously reported findings. All the studied SiC polytypes reveal the semiconducting electronic property. By utilizing the hybrid HSE06 functional, the obtained electronic band gap meets the experimental results more closely than that obtained by the GGA approximation. The mechanical stability of all studied SiC polymorphs is evident from their elastic and mechanical properties, showcasing a brittle nature. The analysis of bond populations reveals the coexistence of both ionic and covalent bonds within the SiC structure. The thermoelectric and thermal characteristics of mechanically stable SiC polymorphs revealing that, all the compounds possess high lattice thermal conductivity and high melting point. Among these, 3C SiC stands out with the highest thermal conductivity of 172 Wm-1K−1 at 300 K and a melting temperature of 2840 K. The relatively low dielectric constant, high absorption coefficient and broad reflectivity spectra with > 90 % reflection in the UV region suggest that, SiC polymorphs can also be the potential candidates for optoelectronic devices. All the extreme physical stabilities make SiC polymorphs suitable for practical applications in high temperature environments. 

A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 exchange correlation functionals

The MAX phases' unique mixture of ceramic and metallic features makes them appealing for various technological uses. Zr3PbC2 and Hf3PbC2, two Pb-based MAX phases, were recently synthesized experimentally. The physical properties, such as structural properties as well as electronic, mechanical, hardness, thermal, and lastly, the optical properties of M3PbC2 (M = Zr and Hf) have been investigated using density functional theory (DFT) and analogized with those of other 312 MAX phases. The optimized cell volume and computed lattice constants match the experimental values. The calculated band structure certifies the metallic character, and DOS calculations confirmed the dominant contribution to conductivity from the Zr-4d and Hf-5d states. The stiffness constant (Cij) proved the mechanical stability of these compounds. The mechanical behavior of the studied compounds was explored by calculating the elastic moduli, hardness parameters, and fracture toughness, which are also compared to those of the 312 MAX phases. The tightly bound M–C covalent bonds within the crystal give these compounds high stiffness. The Mulliken population (both atomic and bond) was calculated to explore the bonding characteristics within them and the Vickers hardness of the titled phases. The degree of elastic anisotropy present within phases has been analyzed by calculating different indices. The phonon dispersion curves and phonon DOS (PHDOS) were computed to check the dynamical stability of the phases. Thermodynamic potential functions were calculated from the PHDOS. The thermal parameters were also studied, including the Debye temperature, melting temperature, Grüneisen parameter, and minimum thermal conductivity (Kmin). A thorough computation and analysis of the vital optical constants was done to explore their potential in diverse fields. The titled compounds are suitable for use as thermal barrier coating (TBC) materials and coating materials to prevent solar heating. 

Newly synthesized Pb-based 312 MAX phases M3PbC2 (M = Zr and Hf): A First-principles study

Recently, the MAX phase compounds Ta2NiC and Ta2CoC have been successfully synthesized. In order to theoretically explore their properties, we conducted first-principles calculations based on density functional theory to investigate the structural stability, elastic anisotropy, mechanical behavior, electronic, and thermodynamic properties of these MAX phases. Our results reveal that the calculated structural parameters agree well with the experimental data. The MAX phases under investigation have been observed to exhibit thermodynamic, dynamic, and mechanical stability. Their electrical conductivity primarily originates from the d states of Ta, Ni, and Co at the Fermi level. They are ductile, elastically anisotropic, and demonstrate favorable machinability. The thermal parameters obtained from our calculations were compared with the reported values of a well-established material commonly used in thermal barrier coatings (TBCs). It has been concluded that the newly synthesized MAX phases Ta2NiC and Ta2CoC are potential thermal barrier coating materials. 

Investigation of the stability and physical properties of the newly synthesized TaAC (A=Co and Ni) MAX phases from first principles

The thermodynamic and mechanical properties of the zinc-blende indium pnictides InP, InAs and InSb compounds have been investigated thanks to the statistical moment method in statistical mechanics. We have derived the analytical expressions of thermal induced atomic displacement, lattice constant, elastic moduli (Young’s modulus, bulk modulus and shear modulus) and elastic constants of the zinc-blende compounds. The difference of temperature effects on mechanical properties of InSb comparing to InP and InAs compounds has been pointed out. We show that InSb is less affected by temperature while InP changes its mechanical properties from hardness to softness quickly when the temperature increases. The advancement of this method is that it has included the anharmonic effects of thermal lattice vibrations by taking into account the higher-order atomic displacement terms.

Temperature effects on thermodynamic and mechanical properties of the InP, InAs and InSb compounds


 We have investigated the physical properties of the i-MAB: Mo4Y2Al3B6 phase via the density functional theory (DFT) approach. The optical properties, thermal properties, and Vickers hardness of the compound Mo4Y2Al3B6 have been studied theoretically for the first time. The correctness of the fine-tuned structural parameters is confirmed by their close match with experimental results. The compound's metallic nature is established by an analysis of its electronic band structure, which is demonstrated by the overlap of the valence and conduction bands at the Fermi level. The mechanical and dynamic stability of the compound is supported by the single crystal elastic constants and computed phonon dispersion curve. The brittleness and machinability index has been studied to predict its usefulness in any form/shape. The compound's ability to be exfoliated into 2D nanosheets has been proven by the f-index value. The obtained Vickers hardness value indicate the materials' softness and ease of machining, aligning with the experimental findings. The thermodynamic properties are evaluated through phonon dispersion curves, including Debye temperature, free energy, enthalpy, entropy, and specific heat capacity. The potential of Mo4Y2Al3B6 as a thermal barrier coating (TBC) material is demonstrated by its low minimum thermal conductivity (Kmin), low volume expansion coefficient and high melting temperature (Tm). Key optical parameters, including dielectric functions, refractive index, photoconductivity, reflectivity, absorption coefficient, and loss function, have been computed and analyzed. The reflectivity spectrum suggests that the titled compound acts as a promising coating material for mitigating solar heating.

DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

In this study, we performed the first-principles calculations to study the 211 MAX phase carbides: Nb2AC (A = Ga, Ge, Tl, Zn, P, In, Cd, and Al). The structural characteristics are in good agreement with those of the prior studies. The mechanical behavior has been explored by calculating the stiffness constants, elastic moduli, and Vickers hardness. The stiffness constants and phonon dispersion curves were used to check the structural stability of the selected compounds. 2D and 3D plotting of elastic moduli and calculated anisotropy indices disclosed the anisotropy of the elastic properties. We utilized the Mulliken atomic and bond overlap population to explain the mixture of ionic and covalent bonding among these carbides. The metallic behavior has been confirmed by calculating the band structure and density of states (DOS). Partial DOS was also used to discuss the bonding nature and strength among the different states. The optical properties of these phases have also been computed and analyzed to reveal possible relevance in diverse fields. The Debye temperature (ΘD), Grüneisen parameter (γ), melting temperature (Tm), and minimum thermal conductivity (Kmin) were studied to bring out their possible relevance in high-temperature technology. The outcomes of this research indicate that the titled carbides are suitable for use as solar radiation-protecting coating and thermal barrier coating (TBC) materials.

DFT insights into Nb-based 211 MAX phase carbides: Nb2AC (A = Ga, Ge, Tl, Zn, P, In, and Cd)

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DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

DFT insights into Nb-based 211 MAX phase carbides: Nb2AC (A = Ga, Ge, Tl, Zn, P, In, and Cd)