Elastic tensor-derived properties of composition-dependent disordered refractory binary alloys using DFPT

Ab initio density functional theory (DFT) and density function perturbation theory (DFPT) have been used to investigate the thermal properties of the fcc Al3Mg and Al3Sc alloys over a wide range of pressure and temperature, in comparison with fcc Al. Phonon dispersions were obtained at equilibrium and strained configurations by density functional perturbation theory. Using the quasiharmonic approximation for the free energy, several thermal quantities of interest, such as the thermal Grüneisen parameter, heat capacity, thermal expansion coefficient and entropy, were calculated as a function of temperature and pressure, and the variation features of these quantities were discussed in detail. This investigation provides useful information for design and applications of technologically relevant Al-based alloys.

ElasTool: An automated toolkit for elastic constants calculation

Reducing lattice thermal conductivity (κl) that reflects the material’s heat-carrying capacity through lattice phonon vibrations is crucial for optimizing the figure of merit (zT). Using density functional theory (DFT) and density functional perturbation theory (DFPT), present work considers the structural, electronic, magnetic, and phonon properties of the XNiSn (X=Ti, Zr, Hf ) half Heusler (hH) compounds. TiNiSn, ZrNiSn, and HfNiSn are identified as semiconductors with indirect band gaps of 0.43 eV, 0.47 eV and 0.39 eV, respectively, exhibiting dynamical stability. The temperature- dependent κl of hH XNiSn are compared using Slack’s model with two approaches for analyzing phonon velocity: elastic constants from quasi- harmonic approximation (QHA) as implemented in the Thermo_pw code and slope of phonon bands based on DFPT. At room temperature, TiNiSn, ZrNiSn and HfNiSn have κl values of 28.61 Wm−1K−1, 34.61 Wm−1K−1 and 29.85 Wm−1K−1 respectively using phonon velocity from slopes of phonon bands based on DFPT. These values show deviation of 1.48%, 6.29%, and 5.82% to those κl values 29.01 Wm−1K−1’, 36.79 Wm−1K−1 and 31.59 Wm−1K−1 for TiNiSn, ZrNiSn and HfNiSn respectively using QHA.

Elasticity, lattice dynamics and ideal strengths of USi3 and U3Si via first principles calculations

Insight into structure, elastic anisotropy, and phonon dispersion relations of Mg17Ce2 and Mg41Ce5 alloys

Density functional theory plus Hubbard U (DFT+U) methodology was used to calculate the structures and energetic landscapes of CeSiO4, including its stetindite and scheelite phases from ambient pressure to ∼24 GPa. To ensure accurate simulations of the high-pressure structures, assessments of strain-stress methods and stress-strain methods were conducted in prior, with the former found to have a better agreement with the experimental result. From DFT calculations the equation of states (EOS) of both stetindite and scheelite were further obtained, with the fitted bulk moduli being 182(2) GPa and 190.0(12) GPa, respectively. These results were found to be consistent with the experimental values of 177(5) GPa and 222(40) GPa. Furthermore, the calculated energetics suggest that the stetindite structure is more thermodynamically stable than the scheelite structure at a pressure lower than 8.35 GPa. However, the stetindite → scheelite phase transition was observed experimentally at a much higher pressure of ∼15 GPa. A further phonon spectra investigation by the density functional perturbation theory (DFPT) indicated the Eg1 mode is being softened with pressure and becomes imaginary after 12 GPa, which is a sign of the lattice instability. Consequently, it was concluded that the stetindite → scheelite transition is predominantly initiated by the lattice instability under high-pressure.

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described properly by the usual (semi-)local approximations within DFT. The long-range e$^-$-e$^-$ correlation needs to be properly taken into account, using, for instance, Grimme's DFT-D methods, as investigated in this work. We find that DFT-D3(BJ) performs the best for the members of the dihydrogenated alkali phosphate family (KH$_2$PO$_4$, RbH$_2$PO$_4$, CsH$_2$PO$_4$), leading to experimental lattice parameters reproduced with an average deviation of 0.5 %. With these DFT-D methods, the structural, dielectric, vibrational and mechanical properties of CsH$_2$PO$_4$ are globally in excellent agreement with the available experiments ($<$ 2% MAPE for Raman-active phonons). Our study suggests the possible existence of a new low-temperature phase for CsH$_2$PO$_4$, not yet reported experimentally. Finally, we report the implementation of DFT-D contributions to elastic constants within DFPT.

In this paper, we deal with a theoretical and predictive study of the influence of the applied pressures on the structural, elastic and piezoelectric properties of the rhombohedral BiAlO 3 perovskite (R3c space group) phase by combining both the density functional theory (DFT) and the density functional perturbation theory (DFPT) included in the ABINIT code. The results indicate a decrease in structural cell volume and the elastic constants appear to be more intense as the applied pressure increases. Due to the increase in the direct piezoelectric coefficient ( e 33 ) and the decrease of the elastic constant ( c 33 ), the converse piezoelectric coefficients ( d 33 ) tend to improve with increased pressure applied. At a pressure of 10 GPa, the value of the direct piezoelectric constant reached 6.23 C/m 2 which becomes an indirect competitor to lead zirconate titanate (PZT). The dielectric constants and born effective charge at high pressure have been calculated. Our results agree well with the available experimental and theoretical results. Our findings, especially piezoelectricity, can help in various applications of high‐pressure devices such ultrasonic transducer.

Nonlocal hcp kernel functions based on ab initio calculations: Pertinent dislocation problems revisited

The thermal properties of Al–Mg–TM (TM = Sc, Zr): Ab initio study

The elastic properties of the alkali hexatitanate family A 2Ti6O13 (A = H, Li, Na, K, and Rb) are investigated based on density functional theory within a generalized gradient approximation plus Hubbard U (GGA+U) approach. The results showed that all members of the family are wide-band semiconductors and the calculated lattice parameters are consistent with experimental values. In terms of mechanical stability, the results indicated that the alkali hexatitanates are highly incompressible to uniaxial stress, with the largest elastic constant C22 reaching values as high as 265 GPa in K2Ti6O13. The obtained elastic constants, using the stress–strain method, were used to calculate bulk modulus, shear modulus, Young’s modulus, brittleness and ductility, elastic anisotropy, Vickers hardness, sound velocities, and the Debye temperature. It was found that the member of the family with the highest atomic number of the alkaline group, Rb2Ti6O13, had the highest values of bulk, shear, and Young’s modulus, as well as the lowest values of shear and compression anisotropy, and a high Vickers hardness.

To estimate the structural, electronic, elastic and dynamic properties of ZrInAu and ZrSnPt compounds, the density functional theory within the general gradient approximation was used. The computed lattice parameters, bulk modulus and the derivation of bulk modulus with respect to pressure were displayed and compared with the theoretical result. The indirect band gap for ZrInAu was found to be 0.48 eV, and for ZrSnPt the indirect band gap was found as 1.01 eV. Elastic stiffness constants, bulk, shear and Young’s module, Poisson’s coefficients and Zener anisotropy factor are calculated. Elastic properties showed that the ZrSnPt compound is more durable than the ZrInAu compound. Phonon distribution curves and density of states were investigated using a density functional perturbation theory. Both ZrInAu and ZrSnPt compounds were demonstrated to be dynamically stable. The results of this study were obtained for the first time in the literature. These results will make an important contribution to the literature.

Study of the linear and nonlinear response properties of the zinc-blende AlP, GaP and their AlxGa1-xP ternary alloys using first principle calculations

A new material design approach using first-principles density functional theory (DFT) calculations with acceptable precision can elucidate many critical features in emerging high-performance lithium-ion battery fields. However, the dominant impact of transition metals (TM) as the major component and/or modification dopant element with localized d-electrons in this material system, which needs so-called Hubbard correction U, limits DFT to many extents. As the U correction is not completely transferable, one may need to recalculate it for the same input structure with structural or elemental changes. While the accurate calculation of U is costly, it is worth investigating its sensitivity to input system parameters, such as cell size, structure, and chemical composition, to dismiss unessential recalculations, especially in high-throughput schemes. Furthermore, implementing DFT + U to get the expected properties is computationally expensive too. The necessity of including the U correction for expected properties or its small variation should be investigated. In this study, Hubbard correction for TM using a density functional perturbation theory (DFPT) approach was considered to investigate the electronic structure and structural stability of LiNiO2, LiCoO2, and LiNi0.75Co0.167Al0.083O2. The effect of system parameters (cell size, structure, and chemical composition) on U values was considered for different systems. The dependency of calculated electronic densities of states, lattice parameters, preferred doping sites, and vacancy formation energy, as well as charge voltage, was investigated, and low and high sensitivities were discussed. Furthermore, the effect of different doping scenarios with Co and Al on structural stability was studied with the efficient DFT + U approach. The results showed that the structural variation due to doping and vacancy site formation has a negligible effect on calculated U values. Significant correlation of predicted electronic properties with U for all systems was observed, while calculated lattice parameters, as well as preferred doping sites, reflected very low dependency on U variations.

Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)