Investigation on the Thermal–Mechanical Properties of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc): First-Principles Calculations and Thermal Performance Experiments
Abstract
:1. Introduction
2. Computational Models and Experimental Procedures
2.1. Computational Models
2.2. Material Preparation and Microstructure Characterization
2.3. Thermal Properties
3. Result and Discussion
3.1. First-Principles Calculations
3.1.1. Crystal Lattice Distortion Calculation
3.1.2. Water Vapor Corrosion Resistance
3.1.3. Elastic Constants
3.2. Phases and Microstructure of Sintered Bulk Materials
3.3. Thermal Performance Test
3.3.1. Thermal Conductivity
3.3.2. CTE
4. Conclusions
- (1)
- According to first-principles calculations, the crystal structure and elastic properties of Yb2SiO5 are affected differently when equimolar amounts of rare earth elements RE (RE = Eu, Gd, Ho, Tm, Lu, Y, Sc) are added. In particular, doping the material with Eu, which has the largest atomic radius, and Sc, which has the smallest, seems to have opposite effects. While YbEuSiO5 has the opposite behavior, YbScSiO5 has the biggest lattice distortion, average sound velocity, Debye temperature, and Young’s modulus. It also has the least average RE-O bond length and unit cell volume. The material’s Young’s modulus is increased when Yb2SiO5 is doped with Sc, mostly as a result of an increase in cation field strength and a decrease in average cation radius.
- (2)
- The Si-O bond lengths and bond energies of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc) were calculated using first-principles methods. The seven aforementioned elements can be divided into two groups based on the outcomes of the simulation: In comparison to Yb2SiO5, one group (Gd, Eu, Y, and Lu) decreases the bond energy and lengthens the Si-O bond when replacing Yb, which lowers the material’s resistance to oxygen and water corrosion. When doped, the other group (Sc, Ho, and Tm) shortens the Si-O bond and lengthens the bond energy, improving the material’s resistance to oxygen and water corrosion.
- (3)
- According to thermal conductivity measurements, below 600 K, YbScSiO5 has somewhat less thermal diffusivity and thermal conductivity than Yb2SiO5. They are marginally greater than Yb2SiO5 beyond 600 K, but the overall difference is negligible. When Eu is added, YbEuSiO5 exhibits much reduced thermal conductivity and diffusivity in comparison to Yb2SiO5. In particular, for YbEuSiO5, the minimum thermal conductivity is 1.072 W·m−1·K−1 between 400 °C and 1200 °C, while for Yb2SiO5, it is 1.52 W·m−1·K−1. This indicates that when YbEuSiO5 is compared to Yb2SiO5, its minimum thermal conductivity decreases by 29.4%. The primary cause of YbEuSiO5’s notable reduction in thermal conductivity is the addition of Eu, which results in the introduction of oxygen vacancies.
- (4)
- Coefficient of thermal expansion (CTE) testing results show that YbScSiO5 has a lower CTE than Yb2SiO5, but adding Eu raises the CTE of YbEuSiO5. In particular, at 1473 K, YbScSiO5 exhibits the lowest CTE (7.56 × 10−6·K−1) compared to Yb2SiO5 (7% lower) at the same temperature. YbEuSiO5, on the other hand, has the highest CTE at 8.6 × 10−6·K−1, which is 7.5% more than Yb2SiO5. According to an analysis of the experimental data, there may be a positive correlation between the base material and the CTE of multi-component silicates.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Parameter | Yb2SiO5 Theory [20] | Yb2SiO5 Calculation | Deviation (%) |
---|---|---|---|
14.2800 | 14.1961 | 0.5021 | |
10.2800 | 10.0852 | 1.9052 | |
6.6530 | 6.5614 | 1.3013 | |
γ(°) | 122.200 | 122.2250 | 0.0220 |
Parameter | γ(°) | ||||
---|---|---|---|---|---|
YbYSiO5 | 14.2749 | 10.1817 | 6.5710 | 122.0710 | 809.2980 |
YbLuSiO5 | 14.3203 | 10.1851 | 6.5834 | 122.2090 | 812.4510 |
YbHoSiO5 | 14.1741 | 10.1046 | 6.5834 | 122.3620 | 794.8210 |
YbGdSiO5 | 14.2360 | 10.1655 | 6.5936 | 122.2250 | 806.6770 |
YbScSiO5 | 13.9188 | 9.94632 | 6.4012 | 122.1350 | 750.4240 |
YbTmSiO5 | 14.1493 | 10.1100 | 6.6152 | 122.2680 | 800.1510 |
Yb2SiO5 | 14.1916 | 10.0858 | 6.5616 | 122.2250 | 794.7620 |
YbEuSiO5 | 14.2760 | 10.1632 | 6.6205 | 122.2340 | 813.6240 |
Compound | Bond | Polyhedra | Bond Length (Å) | Average Bond Length (Å) | Degree of Distortion (‰) |
---|---|---|---|---|---|
Yb2SiO5 | RE1-O | [REO7] | 2.17365, 2.26578, 2.27687, 2.28556, 2.29827, 2.3003, 2.50653 | 2.30098 | 1.63300 |
RE2-O | [REO6] | 2.17305, 2.20835, 2.21083, 2.22665, 2.22665, 2.24791 | 2.21750 | 0.12334 | |
Si-O | [SiO4] | 1.5915, 1.60382, 1.60696, 1.6228 | 1.60627 | 0.04824 | |
YbTmSiO5 | RE1-O | [REO7] | 2.1845, 2.23035, 2.24948, 2.28916, 2.31377, 2.35425, 2.4962 | 2.30253 | 1.68259 |
RE2-O | [REO6] | 2.15346, 2.20741, 2.21105, 2.22142, 2.22615, 2.26116 | 2.21344 | 0.20894 | |
Si-O | [SiO4] | 1.59125, 1.60026, 1.60967, 1.62292 | 1.60602 | 0.05333 | |
YbEuSiO5 | RE1-O | [REO7] | 2.22305, 2.26695, 2.31138, 2.31634, 2.32237, 2.36489, 2.50513 | 2.33001 | 1.26024 |
RE2-O | [REO6] | 2.15427, 2.22478, 2.23663, 2.25526, 2.26148, 2.29384 | 2.23771 | 0.37126 | |
Si-O | [SiO4] | 1.59478, 1.60092, 1.61483, 1.61983 | 1.60759 | 0.03971 | |
YbGdSiO5 | RE1-O | [REO7] | 2.2152, 2.26505, 2.29988, 2.31368, 2.31368, 2.35175, 2.49526 | 2.32157 | 1.27335 |
RE2-O | [REO6] | 2.19257, 2.21548, 2.23843, 2.23147, 2.25323, 2.26769 | 2.23314 | 0.11984 | |
Si-O | [SiO4] | 1.59321, 1.60148, 1.6151, 1.62029 | 1.60752 | 0.04468 | |
YbHoSiO5 | RE1-O | [REO7] | 2.20092, 2.25368, 2.28601, 2.30648, 2.30662, 2.34039, 2.58406 | 2.32545 | 2.37837 |
RE2-O | [REO6] | 2.20766, 2.22172, 2.22778, 2.23061, 2.27294, 2.14123 | 2.21699 | 0.31473 | |
Si-O | [SiO4] | 1.59119, 1.5994, 1.61279, 1.62194 | 1.60633 | 0.05451 | |
YbLuSiO5 | RE1-O | [REO7] | 2.17016, 2.28852, 2.28869, 2.30331, 2.30836, 2.31393, 2.52894 | 2.31456 | 1.82196 |
RE2-O | [REO6] | 2.21116, 2.23925, 2.24528, 2.25512, 2.25873, 2.26928 | 2.24643 | 0.07019 | |
Si-O | [SiO4] | 1.59393, 1.60716, 1.60992, 1.61873 | 1.60744 | 0.03059 | |
YbScSiO5 | RE1-O | [REO7] | 2.15248, 2.21908, 2.23995, 2.2501, 2.28767, 2.29817, 2.59642 | 2.29198 | 3.31675 |
RE2-O | [REO6] | 2.11166, 2.02535, 2.08059, 2.11853, 2.13039, 2.17394 | 2.10674 | 0.47114 | |
Si-O | [SiO4] | 1.59075, 1.5956, 1.60682, 1.61654 | 1.60243 | 0.05863 | |
YbYSiO5 | RE1-O | [REO7] | 2.17206, 2.28342, 2.29012, 2.29846, 2.30223, 2.30753, 2.54975 | 2.31480 | 2.07000 |
RE2-O | [REO6] | 2.19854, 2.23202, 2.23482, 2.23886, 2.24511, 2.25553 | 2.23415 | 0.06170 | |
Si-O | [SiO4] | 1.5952, 1.60773, 1.60961, 1.61904 | 1.60620 | 0.02906 |
Compound | Bond Average (Å) | Population of Bond | Density (Å−1) |
---|---|---|---|
Yb2SiO5 | 1.60627 | 0.61750 | 0.3844 |
YbTmSiO5 | 1.60603 | 0.61850 | 0.3851 |
YbEuSiO5 | 1.60759 | 0.61000 | 0.3794 |
YbGdSiO5 | 1.60752 | 0.61250 | 0.3810 |
YbHoSiO5 | 1.60620 | 0.6200 | 0.3860 |
YbLuSiO5 | 1.60744 | 0.60500 | 0.3764 |
YbScSiO5 | 1.60243 | 0.63500 | 0.3963 |
YbYSiO5 | 1.60630 | 0.61720 | 0.3811 |
Compound | (m/s) | (K) | B (Gpa) | G (Gpa) | E (Gpa) | |
---|---|---|---|---|---|---|
Yb2SiO5 | 3116.0476 | 400.2373 | 116.9618 | 59.8568 | 153.4019 | 0.2696 |
YbTmSiO5 | 3115.4777 | 395.7621 | 105.4786 | 57.3296 | 145.6084 | 0.2699 |
YbEuSiO5 | 3027.7198 | 392.4537 | 102.4466 | 57.1057 | 134.4732 | 0.2677 |
YbGdSiO5 | 2875.6370 | 367.7621 | 92.0294 | 49.4669 | 125.8217 | 0.2721 |
YbLuSiO5 | 3136.1570 | 403.6193 | 106.2719 | 60.1105 | 151.7248 | 0.2621 |
YbHoSiO5 | 3047.4524 | 394.2189 | 97.2663 | 55.4342 | 139.7532 | 0.2605 |
YbScSiO5 | 3669.7119 | 481.4030 | 126.2605 | 63.0056 | 162.0600 | 0.2861 |
YbYSiO5 | 3282.3078 | 419.4569 | 95.0679 | 53.6648 | 145.4985 | 0.2625 |
Compound | Average Ionic Radius | CFS |
---|---|---|
Yb2SiO5 | 0.86 | 4.056 |
YbTmSiO5 | 0.865 | 4.009 |
YbEuSiO5 | 0.905 | 3.662 |
YbGdSiO5 | 0.9 | 3.370 |
YbHoSiO5 | 0.88 | 3.387 |
YbLuSiO5 | 0.855 | 4.104 |
YbScSiO5 | 0.835 | 4.303 |
YbYSiO5 | 0.875 | 3.918 |
Compound | (Re2SiO5) (g·cm−3) | (Re2SiO5) (wt.%) | (SiO2) (wt.%) | (g·cm−3) | d (%) | (%) |
---|---|---|---|---|---|---|
Yb2SiO5 | 7.28 | 86.77 | 13.23 | 7.12 | 97.80 | 2.20 |
YbEuSiO5 | 5.76 | 81.57 | 18.43 | 5.49 | 95.31 | 4.69 |
YbScSiO5 | 6.69 | 86.13 | 13.87 | 6.40 | 95.66 | 4.34 |
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Yang, S.; Wang, T.; Li, K.; Wang, W.; Liu, Y.; Yang, T. Investigation on the Thermal–Mechanical Properties of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc): First-Principles Calculations and Thermal Performance Experiments. Coatings 2024, 14, 1035. https://doi.org/10.3390/coatings14081035
Yang S, Wang T, Li K, Wang W, Liu Y, Yang T. Investigation on the Thermal–Mechanical Properties of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc): First-Principles Calculations and Thermal Performance Experiments. Coatings. 2024; 14(8):1035. https://doi.org/10.3390/coatings14081035
Chicago/Turabian StyleYang, Shilong, Tianying Wang, Kaibin Li, Weize Wang, Yangguang Liu, and Ting Yang. 2024. "Investigation on the Thermal–Mechanical Properties of YbRESiO5 (RE = Yb, Eu, Gd, Ho, Tm, Lu, Y, Sc): First-Principles Calculations and Thermal Performance Experiments" Coatings 14, no. 8: 1035. https://doi.org/10.3390/coatings14081035