First-principles calculations to investigate physical properties of orthorhombic perovskite YBO₃ (B = Ti & Fe) for high energy applications

Abstract

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO₃ compounds through the first-principles ab initio approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U. The Ti and Fe-based YBO₃ perovskite compounds are found to be actively promising within the ferromagnetic configuration and their lattice parameters are consistent with the previous studies. The calculations of formation energy signify that the compounds YBO₃ are stable thermodynamically. The electronic properties are computed and evaluated by the band structure and density of states for both compounds and the results depict that these materials are ferromagnetic half-metallic. Mechanically these compounds are stable, ductile, anisotropic, and hard to scratch. The thermal properties are evaluated for YBO₃ (B = Ti and Fe) compounds up to a temperature range of 2000 K. This work can open new opportunities for further exploration in this field.

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1. Introduction

Nowadays, the scientific community is searching for ductile, stiff, non-corrosive, and strong materials at higher temperatures and pressure regarding their use in modern technological applications. These industrial and technological applications include the medical, automobile, aerospace, defense, sensors, nuclear industry, portable electronic devices, electrical contacts, protective coatings, high-temperature structural applications, and thermal barrier coatings.^1–4 Recently, ABO₃ perovskite oxide compounds have achieved greater attention owing to an appropriate grouping of thermo-mechanical properties at high temperatures and pressure.^5–7 However, the paucity of research examining the mechanical and thermal properties at high pressure of perovskite compounds hampers endeavors toward the recognition of improved high-energy applications. Understanding the property conveyance in the perovskite compounds family, as well as the creation of a suitable screening mechanism, are critical for accelerating the design and disclosure of perovskite-based high-energy applications.^6–8

The properties and applications of the perovskite have been growing in interest in the scientific community over the past years.^9–11 Consequently, some exceptional hydraulic stress perovskite, it has proven to be an alternative to chemical pressure. In this continuation, very recently, arnab majumdar et al. investegated four novel perovskites AZrS₃ where A = Mg, Ca, Sr and Ba. Upon being compressed, the direct band gaps decrease to desired values which can render this class of zirconium based chalcogenide perovskites to be used in tandem solar cells. They found that when pressure is applied, the direct band gaps decrease to desired values which can render this class of zirconium based chalcogenide perovskites to be used in tandem solar cells.¹² And the same search group has explored on the physical properties and defect processes of cubic and tetragonal BaSrN₃ at 100 GPa using an ab initio structure search method, and informed that these results predicted to be the design of cleaner and environmentally friendly high energy density materials.¹³ The ternary oxides perovskites compounds possess a large family of atomically layered materials having the same crystalline structure and the general chemical formula of ABX₃ (A is a rare earth or alkaline or alkaline earth materials, B is a transition metal, and X is mostly oxygen).^14,15 Due to various widespread uses in numerous technologies, the quest for novel materials for specific purposes is getting popular. Machine learning approaches and ab-initio computations employing DFT allowed for the screening of enormous sets of materials. Several systems comprising oxides perovskites are being studied, and the results have been published in recent years using machine learning and DFT.^16,17 Wakil Hasan et al.¹⁸ recently reported indium-based oxides perovskites TlBO₃ (B = Cr, Mn) employing DFT within WIEN2K and have shown that lower values of thermal conductivity and high values of Debye temperature in the TlBO₃ (B = Cr, Mn) compounds may be applied as a promising material for thermoelectric and unfriendly environments. Furthermore, the ground-state physical properties of Pb(Mg_1/3Nb_2/3)O₃ compounds are predicted to be the most tolerant material for thermal barrier coating.¹⁹ Numerous studies reported the halides and oxides perovskites and MAX phase which possesses the physical, mechanical, and chemical properties because of the potential applications in various fields,^{4–7,20–22} and it is observed that our investigated results, show consistency with the available results in the literature. So, this class of materials perovskite oxides promising applications for enlightening properties for various technologically equipped societies.

2. Computational method

The investigated data presented in this work is obtained by employing all electrons FP-LAPW (full-potential linearized augmented plane wave) technique within the WIEN2K code.^23–25 This method is grounded on DFT (density functional theory) in which PBE-GGA (Perdew–Burke–Ernzerhof generalized gradient approximations),^26,27 is employed for magnetic and electronic properties. The GGA + U approximation is utilized here^28–31 for the investigations of interesting physical properties. The U_eff = U − J (effective on-site Coulomb exchange correlations) is adopted, whereas “U” is the Coulomb U parameter and “J” represent an exchange parameter. Since U_eff is known for transition metal elements and its value is from 2 and 6 eV^32,33 and in our work, the value of U_eff is selected to be 2 eV for transition metal atoms selected and reported.^34–36 The parameter muffin-tin (MT) radii picked is 2.1, 1.92, and 1.74 Bohr for Y, B = (Ti and Fe) and “O” atoms respectively. The l_max = 10 is the maximum value for charge density inside the atomic spheres selected and the charge density Fourier expansion of the magnitude of the largest vector G_max = 14 is chosen. For better convergence, the convergence has been reached to the energy and the charge are less than 0.00001 Ry and 0.0001 e/a.u.³, respectively. And an 11 × 11 × 4 Monkhorst–Pack k-point grid is used for integration over the Brillouin zone (BZ).

3. Results and discussion

In this part, the investigated results of the various physical properties of the orthorhombic oxides perovskite YBO₃ (B = Ti & Fe) is presented and discussed in detail.

3.1. Structural properties

The structure of perovskite oxide YBO₃ is orthorhombic having the space group of Pbnm (No. 62) as depicted in Fig. 1a. The YBO₃ type structure consists of Y, B, O1 and O2 atoms that occur at positions 4c, 4b, 4c and 8d respectively. To investigate the equilibrium crystal structural parameters of the two selected compounds for different magnetic configurations, we have considered spin orientation for antiferromagnetic (AFM) as shown in Fig. 1b. The total energy vs. the volume of the two compounds for different magnetic configurations is computed and the results are fitted using Murnaghan's EOS (equation of states) and presented in Fig. 2.

Fig. 1 The (a) crystal structure and (b) antiferromagnetic configuration within orthorhombic oxides perovskite YBO₃ (B = Ti, Fe).

Fig. 2 The energy versus volume fit for NM, FM, and G-AFM scheme of YBO₃ (B = Ti, Fe) compounds.

The FM (ferromagnetic) state has the lowest energy than other states for both compounds. Therefore, one can assert that YBO₃ (B = Ti, Fe) compounds are stable in the FM phase. The calculated structural parameters and other theoretical results are listed in Table 1. It is noted here that our computed results settle well with existing experimental and theoretical data. These parameters are very important for calculating other properties like ductility, hardness, thermal and magnetic properties, etc.

Table 1 Computed lattice parameters (a, b, and c), volume (V), bulk modulus (B), and total energy of YBO₃ (B = Ti, Fe) compounds

Compounds	Phase	Cell parameters (Å)			V (Å^3)	B (GPa)	Total energy (Ry)
		a	b	c
a Ref. 37.b Ref. 38.
YTiO3	NM	5.7030	7.7050	5.3398	234.6668	194.0980	−35725.356614
	FM	5.7107	7.6973	5.3376	234.6491	195.3640	−35725.38919
	G-AFM	5.7070	7.6919	5.3342	234.1637	194.2559	−35725.367055
YFeO3	NM	5.5009	7.4103	5.2463	213.8634	205.6982	−39075.958642
	FM	5.6356	7.5663	5.2888	225.5225	159.5047	−39076.084552
	G-AFM	5.6348	7.5648	5.2877	225.3998	156.0757	−39076.084531
		5.5907^a	7.6082^a	5.2849^a	224.79^a	—	—
		5.5961^b	7.6098^b	5.2855^b	225.08^b	—	—

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To examine the material ability and stability, we estimated the formation energy (E_f) of the YBO₃ orthorhombic perovskite using the following expression.^39–43

ΔH_f(YBO₃) = E_tot(YBO₃) − (aE(Y) + bE(B) + cE(O)); B = Ti, Fe (1)

Here, a, b and c represent the number of atoms of “Y”, (Ti/Fe), and O, respectively inside the unit cell, the formation energy is represented by ΔH_f(YBO₃) for YBO₃ (B = Ti and Fe), the total energy per unit cell is depicted by E_tot(YBO₃) for the bulk YBO₃ compounds and E(Y), E(B) and E(O) are the total energies of Y, Ti/Fe, and O, respectively within the crystalline structure. The negative formation energies are obtained for both compounds, indicating the stability against disintegration into their constituent elements. The present value of formation energy for YTiO₃ and YFeO₃ is −0.580 eV per atom, and −0.521 eV per atom, respectively.

3.2. Phonon dispersion

To confirm the thermodynamically stabilities of the compounds, we evaluate the dynamic stability by calculating the phonon band structure using the finite displacement method implemented in the WIEN2K package within the frequency range from 0 THz up to 30 THz, as depicted in Fig. 3. It can be seen from Fig. 3 that the phonon dispersion curves for both materials are positive and there are no negative values of dispersion curves (imaginary phonon frequencies). The positive dispersion curves confirm the phonon dynamical stability of both compounds.

Fig. 3 Phonon dispersion curves of YTiO₃ and YFeO₃ compounds.

3.3. Electronic structure and magnetic moment

The electronic structure (ES) can support to elucidate us information to understand the behavior of electrons within materials, it is used in electrical industries, electronics, and microelectronics. The electronic structure investigated for the YBO₃ compounds is considered in the stable phase by investigating the electronic band structure (EBS) and density of states (DOS) for the spins up and down within the framework of GGA + U using U = 2 eV in these investigations for transition metals-3d states. Fig. 4, depicts the spin-resolved EBS and TDOS of our compounds. The computation shows that both the two materials in the spin-up channel cross at the E_F (Fermi level), whereas those in the spin-down channel have semiconductor characteristics, indicating that the compounds of interest exhibit a ferromagnetic half-metallic (FM-HM) nature. The TDOS findings demonstrated full agreement with EBS.

Fig. 4 The electronic band structure (left-up and right-down) and total density of states (middle) of YBO₃ perovskites. The Fermi level (E_F = 0.0 eV) is indicated by the horizontal dashed red line.

To further understand the nature of the EBS, we estimated the PDOS for both channels, which are shown in Fig. 5. TDOS along with PDOS are plotted within the −8 eV to 7 eV energy range, in which the contribution of the total density of the constituent element and the partial contribution from the state of the concerning element is shown and described. The elemental and states contribution to the valence band and conduction band are depicted, and it is very clear that the major contribution to the electronic states within the valence band is occur from the In-p state, (Fe, Ti)-d state, and O-p state. In discussing the conduction band from 0 eV to 7 eV energy level, we see that the dominant part possesses the (Fe, Ti)-d state with little contribution from the “Y” element.

Fig. 5 The density of states of YFeO₃ perovskites (left) and YTiO₃ perovskites (right). The Fermi level (E_F = 0.0 eV) is indicated by the vertical dashed red line.

In this paragraph, we highlight the magnetic properties, because these properties are related to numerous electronic applications such as radiation shielding, sensors, and induction heating. The total and atomic magnetic moments of YBO₃ (B = Ti, Fe) compounds are calculated and summarized in Table 2. It is worth noting that the overall magnetic moments of YTiO₃ and YFeO₃ compounds are carried by Ti/Fe atoms which give 4 μ_B and 12 μ_B in total, respectively.

Table 2 The computed total and partial magnetic moments and the interstitial site in μ_B (Bohr magneton)

Compound	Total (μB)	Y (μB)	Fe/Ti (μB)	O (μB)	O (μB)	Interstitial (μB)
YTiO3	4.00	0.01	0.73	0.00	0.00	0.92
YFeO3	12.00	0.00	2.81	0.01	−0.01	0.69

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3.4. Mechanical properties

It is essential to study the mechanical properties of materials for the possibilities of their application in a particular technical field, where they are closely related to its elastic constants, which can provide us with information including the bonding character, the ductility, hardness, or brittleness of the materials. There are nine independent elastic constants, namely C₁₁, C₂₂, C₃₃, C₄₄, C₅₅, C₆₆, C₁₂, C₁₃, and C₂₃ characterize the elastic properties of an orthorhombic system, where C₁₁, C₂₂, and C₃₃ are associated with linear resistance to compression along the axes a, b, and c respectively and the others C₄₄, C₅₅, C₆₆, C₁₂, C₁₃, and C₂₃ are related to the crystal shape. Pressure can affect the mechanical properties of a material such as hardness, stability, and even the phase structure of the material, and thus can limit its possibilities to use in industrial applications. In addition, for an orthodontic system to be mechanically stable, under pressure, it must meet the following criteria^18,44

C̃_ii > 0; i = (1–6) (2)

C̃₁₁ + C̃₂₂ + C̃₃₃ + 2C̃₁₂ + C̃₁₃ + C̃₂₃ > 0 (3)

C̃₁₁ + C̃₂₂ − 2C̃₁₂ > 0 (4)

C̃₁₁ + C̃₃₃ − 2C̃₁₃ > 0 (5)

C̃₂₂ + C̃₃₃ − 2C̃₂₃ > 0 (6)

The elastic constants (C_ij) of the two compounds have been calculated under P = 0, 5, 10, and 15 GPa constant pressure and displayed in Table 3 and represented in Fig. 6. It is clear that all the mechanical stability requirements are met, thus both compounds investigated are stable mechanically up to 15 GPa pressures. Moreover, it is worth noting that all the ECs (elastic constants) of both compounds increase in a nonlinear way, and also, the C₁₁, C₂₂ and C₃₃ are always higher than the rest of the other ECs, which means that the resistance to deformation along of the axial directions is stronger than that in the non-axial directions of the two compounds, in the pressure range studied.

Table 3 The evaluated elastic constants (C_ij in GPa)

	Pressure	C11	C22	C33	C44	C55	C66	C12	C13	C23
a Ref. 38.
YTiO3	0	297	239	295	72	84	93	125	135	104
	5	360	319	353	107	127	123	131	137	113
	10	428	387	421	109	134	127	154	161	145
	15	430	384	426	124	150	141	147	159	129
YFeO3	0	174	280	315	88	33	49	106	95	85
	0^a	243^a	169^a	232^a	113^a	75^a	78^a	113^a	99^a	117^a
	5	274	240	305	92	89	104	142	100	101
	10	323	285	349	97	109	118	145	129	110
	15	352	358	394	117	126	143	136	126	129

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Fig. 6 The elastic constants of YBO₃ versus pressure.

Using the Voigt–Reuss–Hill approximation, some mechanical properties including Young's modulus E, bulk modulus B, shear modulus G, Pugh's coefficient G/B, Poisson's ratio ν, and Cauchy pressure C_P are calculated through the elastic constants. The details of these parameters are available in a recent paper.¹⁸

The values of B, G, E, G/B, and ν computed for orthorhombic compounds YTiO₃ and YFeO₃ under pressure up to 15 GPa are presented in Table 4. Each of B, G, and E increases almost linearly for two compounds at different pressure, except for the 15 GPa, at which the bulk modulus of YTiO₃ loses little of its acquired value. Conversely, the Poisson's ratio “ν” decreases with increasing pressure. Moreover, for the entire range of pressure, the bulk modulus always exceeds the shear modulus, demonstrating the limiting factor for the mechanical stability of YTiO₃ and YFeO₃ compounds. Furthermore, the B and G values of the YTiO₃ remain higher than those of the YFeO₃, and thus the YTiO₃ has a greater ability to resist deformation compared to the YFeO₃. Poisson's ratio “ν” is a significant parameter that provides us with some key properties of crystalline solids which are often utilized to infer the types of bonding. If the value of “ν” is less than 0.25, the character of the chemical bonding is covalent whereas, its value greater than 0.25 usually shows the ionic bonding character. The values of the Poisson's ratio computed for both the oxides perovskite materials are higher than 0.25, which indicates the ionic bonding character in the range of 0 GPa to 15 GPa pressure. The ductile or brittle nature of materials can be classified by G/B (Pugh's ratio) as well as by “ν” (Poisson's ratio), which is of great importance in determining the integrity of structures and industrial applications. According to Pugh, the critical value for separating brittle from ductile materials is G/B = 0.57. Brittle materials have a Pugh ratio higher than the critical value while ductile materials have a lower value than 0.57. Conversely, when the “ν” (Poisson's ratio) is higher than 0.26, the material shows ductility, and if the opposite, it becomes brittle. The values of the Pugh ratio (G/B) and the Poisson's ratio “ν” at 0 GPa pressure confirm that the two compounds studied are ductile materials. And with increasing pressure up to 15 GPa, the Pugh ratio values increase to reach 0.58 and 0.59 for YTiO₃ and YFeO₃ respectively, and conversely the values of Poisson's ratio decrease up to a value of 0.25 for both compounds, which means that both compounds tend to lose ductility with increasing pressure.

Table 4 The elastic modulus (B, G, and E in GPa), Poisson's ratio (ν), Pugh ratio (G/B), and Vickers hardness (H_V in GPa) computed for orthorhombic oxides perovskite YBO₃ (B = Ti & Fe)

Compounds	Pressure	B	G	E	G/B	μM	ν	Hv
YTiO3	0	172	80	209	0.46	2.38	0.29	7.60
	5	199	114	288	0.57	1.85	0.28	10.64
	10	239	125	320	0.53	2.19	0.27	12.78
	15	234	136	342	0.58	1.88	0.25	15.76
YFeO3	0	145	61	160	0.42	1.64	0.31	5.04
	5	167	86	221	0.51	0.81	0.28	9.45
	10	191	102	260	0.53	1.96	0.27	11.36
	15	209	124	311	0.59	1.78	0.25	15.21

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The “μ_M” is the machinability index that characterizes the cutting ability of a material, the maximum financial level of the plastic strain machine operation, and that is crucial for industrial zones¹⁹ and is investigated using the following expression.

For both compounds, the calculated values of μ_M are displayed in Table 5, denoting enhanced lubricating characters and lesser frictions, which indicates the suitability of this material for industrial applications.

Table 5 The evaluated A₁, A₂, and A₃ (shear anisotropic) parameters for the three different shear planes

Compounds	Pressure	A1	A2	A3
YTiO3	0	0.89	1.03	1.30
	5	0.97	1.13	1.17
	10	0.82	1.03	1.00
	15	0.92	1.08	1.08
YFeO3	0	1.17	0.31	0.80
	5	0.97	1.03	1.80
	10	0.93	1.05	1.48
	15	0.94	1.02	1.30

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Hardness is a very important parameter in the world of mechanics which expresses the resistance of a material to corrosion. The most corrosion-resistant materials are the materials that have the highest hardness value. The Vickers hardness of a polycrystalline material can be calculated based on the bulk and shear moduli by following Chin's formula.^21,32

The Vickers hardness results under increasing pressures up to 15 GPa are presented in Table 4, and it is worth noting that under the same pressure, YTiO₃ has a higher Vicker hardness value than YFeO₃, so it can be said that the YTiO₃ compound is harder than YFeO₃ compound, and the hardness of both compounds increases with increasing pressure within the pressure limits studied. The hardness of the studied compounds are similar to those of MAX phases, which are well-known damage-tolerant.¹⁹ For the orthorhombic system, there are three shear anisotropic factors A₁, A₂, and A₃ (ref. 18 and 44) which are;

Whereas, the A₁ is along the {1 0 0} plane within the directions of [011] and [010]. The A₂ is along the {0 1 0} plane within the [101] and [001] directions and within the [110] and [010] directions the A₃ is along the {0 0 1} plane. As known, if the anisotropy factor A_i is equal to 1, then it reveals that the compound is completely isotopic, otherwise, it measures the degree of variability in the elasticity of the crystal. The calculations of the values of the shear anisotropic factors for YTiO₃ and YFeO₃ were performed under pressures of 0 to 15 GPa, and the results are in Table 5. All the values of the shear anisotropy factors deviate from “1”, confirming that the YTiO₃ and YFeO₃ compounds are anisotropic materials in different directions and that this anisotropy remains present under the applied pressures.

3.5. Thermal properties

In the context of scientific and technological research, the determination of the thermal properties of materials plays an important role. Debye temperature (θ_D) is a significant parameter in determining the thermodynamic property of solid crystalline materials, as it relates to many physical properties, including the melting point, elastic constants, lattice thermal conductivity, and specific heat. According to Anderson, the value of Debye temperature θ_D can be deduced from the sound velocities via the below equations.^45,46where h is Plank's constant, n is the number of atoms in the unit cell, N_A represents Avogadro's number, ρ is the density, k_B depicts the Boltzmann's constant, M shows the molecular weight, v_l, v_m, and v_t is the longitudinal, average sound velocity, and transverse sound velocity respectively. Using the previously calculated results for the elastic constants, we have calculated the v_t, v_l, v_m and θ_D for each YTiO₃ and YFeO₃ compound under pressure up to 15 GPa, and the outcomes are listed in Table 6, and the evolutions of (θ_D) change with pressure are represented in the Fig. 7c. It is obvious that all sound velocities v_t, v_l, v_m, and Debye temperature are larger in YTiO₃ than in YFeO₃ at the same pressure, and all these values increase linearly with the increase in pressure. The high Debye temperature of both tested compounds makes them good candidates used in harsh environments.⁴⁷ Moreover, the T_m (melting temperature) is employed to know the purity of organic and inorganic materials. It also allows us to know the applicability of the material at high temperatures since solids can be used at temperatures below “T_m” unless oxidized by chemical change or excessive distortion causing mechanical/elastic failure. For both YTiO₃ and YFeO₃ compounds the T_m (melting temperature) is calculated using the following expression.^{18,19,21,22,48}

Table 6 Investigated density (ρ in g cm⁻³), longitudinal, transverse, and average elastic wave velocities (v_t, v_l, v_m in m s⁻¹), Debye temperature (θ_D in K), Melting temperature (T_m in K), minimum thermal conductivity and lattice thermal conductivities (k_min, k_ph in W m⁻¹ K⁻¹)

Compounds	Pressure	ρ (g cm^−3)	vl	vt	vm	θD	Tm	kmin	kph
a Ref. 38.
YTiO3	0	5.23	7312	3928	4386	574	1687	0.40	53.44
	5	5.35	8108	4629	5144	679	1963	0.47	72.83
	10	5.47	8623	4789	5334	709	2269	0.50	116.02
	15	5.58	8645	4945	5494	735	2283	0.52	148.27
YFeO3	0	5.67	6324	3278	3669	487	1348	0.34	29.00
	0^a	…	…	…	3381^a	449^a	…	…	…
	5	5.84	6958	3850	4290	575	1633	0.41	62.18
	10	6.00	7390	4126	4594	621	1846	0.44	81.72
	15	6.15	7813	4495	4992	680	2001	0.49	123.65

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Fig. 7 The (a) and (b) is the temperature dependence of the lattice thermal conductivity of YBO₃. The (c) and (d) is the Debye temperature and melting temperature for YBO₃ as a function of different pressure. The (e) and (f) is the minimum and lattice thermal conductivity for YBO₃ as a function of different pressure.

The calculated melting point values at certain fixed pressures for the investigated compounds are presented in Table 5 and shown in Fig. 7d. It is worth noting that all the compounds have a high T_m with an advantage always in favor of YTiO₃ at the same pressure. T_m increases almost linearly for both compounds. Upon reaching 10 GPa, the intensity of the increase for YTiO₃ decreases. The general trend is that a higher melting temperature is associated with the higher elastic constants that indicate the strength of underlying bonding between atoms in a solid. These results confirm that these compounds are suitable in the thermally strict zone.

The lattice thermal conductivity is an essential property of solids. Here we have investigated the variation of the lattice thermal conductivity K_ph of our compounds with temperature using the Slack model:⁴⁹

where M_av represents the average atomic mass of a crystal in kg mol⁻¹, δ defines the cubic root of average atomic volume in m, and γ mentions the Grüneisen constant and it can be calculated by the following formula;where factor A is calculated as:

Fig. 7a, b represents the variation of K_ph with temperature under a certain pressure of the YTiO₃ and YFeO₃. It is noted that the K_ph of YTiO₃ is mostly greater than that of YFeO₃ at the same pressure and temperature. The K_ph values gradually decrease with increasing temperature at certain constant pressures. Otherwise, at a constant temperature, the values of K_ph increase with increasing pressure almost linearly of the two compounds studied. Additionally, another important parameter is the minimum thermal conductivity κ_min which is defined as the theoretical minimum thermal conductivity at elevated temperatures with Debye temperatures and was estimated using the Clarke model given by the following expression.^50,51

Fig. 7e plotted the variation of κ_min with the pressure of the YTiO₃ and YFeO₃. From Fig. 7e, it is observed that κ_min rises with the increase in pressure of both compounds, and like all time YTiO₃ has higher values than YFeO₃ at the same pressure. It is recognized that an optimum limit of κ_min <1.25 W mK⁻¹ is suitable for TBC materials.⁵² Therefore, we can say that both compounds demonstrates can be an optimum material for TBC applications.

4. Conclusion

In this work, the WIEN2K simulation code is utilized for investigating several physical properties comprising the structural, mechanical, thermal, magnetic, and electronic properties of orthorhombic oxides perovskite YBO₃ (B = Ti & Fe) through the FP-LAPW incorporated within the WIEN2K. The YBO₃ is recognized to be a potential half-metallic ferromagnetic material. The computed formation energy signifies the thermodynamic and structural stability of the investigated compounds. The ductility and mechanical stability of both materials are confirmed from the investigations of elastic properties and these compounds possess ionic bonding character dominantly. The values for thermal parameters (high melting temperature and low minimum thermal conductivity) for these compounds were estimated as a promising material for TBC and hostile environments applications. These results demonstrate the possibility of using YBO₃ materials in modern technology and mechanical applications.

Conflicts of interest

There are no conflict to declare.

Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work support through the research groups program under grant number (RGP.2/145/43). The authors are also thankful to the Taif University Researchers Supporting Project number (TURSP-2020/03), Taif University, Taif, Saudi Arabia.

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