Reverse design of non-equimolar rare-earth monosilicates: Data-driven and molecular dynamics insights into CMAS corrosion mechanism
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Machine Learning in Materials Science · Advanced ceramic materials synthesis · Corrosion Behavior and Inhibition
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. A review on environmental barrier coatings: History, current state of the art and future developments10.1016/j.jeurceramsoc.2020.10.057 ↗
2. A review on multicomponent rare earth silicate environmental barrier coatings10.1016/j.jmrt.2024.01.170 ↗
3. Corrosion behaviors of non-equiatomic multicomponent monosilicates subjected to calcium-magnesium-alumino-silicate melts10.1016/j.jeurceramsoc.2025.117608 ↗
4. Regulation in CMAS corrosion behavior of high entropy RE monosilicates by component design of doped RE
5. Non-equimolar multi-principal element monosilicates with excellent corrosion resistance10.1111/jace.20265 ↗
6. Tuning structure and CMAS corrosion behavior in high-entropy RE disilicate via average RE3+ ionic radius10.1016/j.corsci.2025.113280 ↗
7. Compositional design guidance for multi-principal element monosilicates for obtaining excellent corrosion resistance
8. High-entropy engineering improved the corrosion resistance of rare earth tantalates10.1016/j.jmrt.2024.11.093 ↗
9. A systematic study of thermomechanical properties and calcium–magnesium–aluminosilicate (CMAS) corrosion of multicomponent rare-earth phosphates10.26599/JAC.2024.9220978 ↗
10. CMAS corrosion resistance of rare-earth cerates at higher temperature10.1016/j.ceramint.2024.12.227 ↗
11. Improved thermal properties and CMAS corrosion resistance of rare-earth monosilicates by adjusting the configuration entropy with RE-doping10.1016/j.corsci.2023.111664 ↗
12. Medium-entropy monosilicates deliver high corrosion resistance to calcium-magnesium aluminosilicate molten salt10.1002/advs.202400736 ↗
13. Exploration of the mechanism of enhanced CMAS corrosion resistance at 1500 °C for multicomponent (Er0.25Tm0.25Yb0.25Lu0.25)2Si2O7 disilicate10.1016/j.corsci.2022.110343 ↗
14. Materials informatics: Emergence to autonomous discovery in the age of ai
15. Data-driven accelerated design of non-equimolar rare-earth silicates with phase stability and high CMAS resistance at 1550 °C10.1016/j.jallcom.2025.184100 ↗
16. Compositional design and phase formation capability of high-entropy rare-earth disilicates from machine learning and decision fusion10.1038/s41524-024-01282-x ↗
17. Data-driven phase prediction for polymorphic high-entropy rare-earth disilicates
18. Data-driven design of high-entropy silicate ceramics with low thermal conductivity
19. Inverse design of high-entropy rare-earth monosilicates with superior CMAS corrosion resistance
20. Tailoring thermal properties of multi-component rare earth monosilicates10.1016/j.actamat.2020.06.012 ↗
21. Corrosion resistance of multicomponent disilicate (Ho0.2Er0.2Tm0.2Yb0.2Lu0.2)2Si2O7 against CMAS and volcanic ash10.1016/j.corsci.2024.112484 ↗
22. Boosting corrosion resistance of environmental barrier coatings through surface aluminum modification against molten salts10.1016/j.corsci.2024.112646 ↗
23. A study on corrosion mechanism of defective fluorite-type RE2Hf2O7 (RE=Dy, Yb) material to CMAS attack at 1300 °C: Experiments and Ab initio molecular dynamics simulations
24. Superior performance of Gd0.75Yb0.25PO4 in resisting CMAS+ sea salt corrosion10.1016/j.surfcoat.2025.131739 ↗
25. Accelerating CALPHAD-based phase diagram predictions in complex alloys using universal machine learning potentials: Opportunities and challenges
26. Transferability of interatomic potentials with insights into the structure–property relationship of SiO2–CaO–MgO–Al2O3 melts10.1080/08927022.2019.1698739 ↗
27. Advances in modeling complex materials: The rise of neuroevolution potentials
28. Machine learning force fields10.1021/acs.chemrev.0c01111 ↗
29. General reactive element-based machine learning potentials for heterogeneous catalysis
30. High-throughput composition screening of high-entropy rare-earth monosilicates for superior CMAS corrosion resistance up to 1873 K10.1016/j.corsci.2024.112172 ↗
31. Composition engineering of high-entropy rare-earth monosilicates enables remarkable CMAS corrosion resistance
32. Thermal properties and oxygen vacancy behaviors for corrosion products of lutetium silicates against CMAS10.1111/jace.20507 ↗
33. Mechanical and thermal properties for corrosion products of lutetium silicates against CMAS10.1111/jace.19762 ↗
34. Thermochemical interactions between Ca2Sm8(SiO4)6O2 apatite and molten calcium-magnesium-aluminosilicate (CMAS)10.1016/j.ceramint.2024.02.258 ↗
35. Thermochemical stability of Ca2Yb8(SiO4)6O2 apatite in presence of molten calcium-magnesium-aluminosilicate (CMAS)
36. Thermochemical interactions between CMAS and Ca2Y8(SiO4)6O2 apatite environmental barrier coating material10.1016/j.jeurceramsoc.2019.08.040 ↗
37. Interactions between Ca2Gd8(SiO4)6O2 apatite and calcium-magnesium-aluminosilicate (CMAS) at elevated temperatures10.1016/j.ceramint.2023.06.252 ↗
38. Calcium magnesium aluminosilicate (CMAS) corrosion behaviors of apatite Ca2La8(SiO4)6O2 thermal barrier coating material10.1016/j.corsci.2022.110322 ↗
39. Thermochemistry of Y, Yb, and Gd CMAS glasses and melts10.1016/j.jnoncrysol.2025.123518 ↗
40. Comprehensive experimental datasets of quasicrystals and their approximants10.1038/s41597-024-04043-z ↗
41. Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks10.1039/D4ME00168K ↗
42. Roles of composition and temperature in silicate deposit-induced recession of yttrium disilicate10.1016/j.actamat.2018.08.043 ↗
43. Material design of environmental barrier coatings to mitigate against CMAS attack10.1016/j.actamat.2025.120843 ↗
44. Opportunities for novel refractory alloy thermal/environmental barrier coatings using multicomponent rare earth oxides10.1016/j.scriptamat.2024.116206 ↗
45. Phase diagram construction and prediction method based on machine learning algorithms10.1016/j.jmrt.2025.03.065 ↗
46. Acceleration of phase diagram construction by machine learning incorporating Gibbs’ phase rule10.1016/j.scriptamat.2021.114335 ↗
47. FerroAI: a deep learning model for predicting phase diagrams of ferroelectric materials10.1038/s41524-025-01778-0 ↗
48. Derivation of CaO-SiO2-Al2O3 system slag viscosity equation by GP10.2298/JMMB190919027R ↗
49. Revealing corrosion mechanisms and enabling predictive lifetime assessment of high-entropy rare earth disilicates with superior CMAS corrosion resistance10.26599/JAC.2026.9221251 ↗
50. Performance-tunable thermal barrier coating for carbon fiber-reinforced plastic composites via flame spraying10.1016/j.compositesb.2024.111842 ↗
51. Investigation on CMAS corrosion resistance of Sc2O3-Y2O3 co-stabilized ZrO2 thermal barrier coating material by tunable design with Gd-doping10.1016/j.corsci.2024.112653 ↗
52. Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates10.1038/s41467-023-36947-6 ↗
53. GSAS-II: the genesis of a modern open-source all purpose crystallography software package10.1107/S0021889813003531 ↗
54. GPUMD 4.0: A high-performance molecular dynamics package for versatile materials simulations with machine-learned potentials
55. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
56. Composition-driven superior CMAS corrosion resistance of high-entropy rare-earth disilicates10.1016/j.corsci.2024.112108 ↗
57. Constant temperature molecular dynamics methods
58. Special quasirandom structures10.1103/PhysRevLett.65.353 ↗
59. Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit10.1016/j.calphad.2008.12.005 ↗
60. Unveiling surface stability and oxygen vacancy segregation of Yb2SiO5 and Lu2SiO5 by first-principles calculations10.1111/jace.19132 ↗
61. Efficient stochastic generation of special quasirandom structures10.1016/j.calphad.2013.06.006 ↗
62. Liang · 2025
63. Chen · 2025
64. Deep learning generative model for crystal structure prediction10.1038/s41524-024-01443-y ↗
65. Crystal structure generation with autoregressive large language modeling10.1038/s41467-024-54639-7 ↗
66. LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales10.1016/j.cpc.2021.108171 ↗
67. Ankit Rohatgi, WebPlotDigitizer https://automeris.io.
68. Viscosity modeling of SiO2-Al2O3-CaO-MgO-Na2O system and its application in CMAS corrosion10.1016/j.jmrt.2025.07.166 ↗
69. Viscosity of CaO-MgO-Al2O3-SiO2 (CMAS) melts: Experimental measurements and comparison to model calculations10.1016/j.jnoncrysol.2022.121508 ↗
70. Experimental investigation of fifth oxide effects on calcium–magnesium–aluminosilicate glass properties10.1111/ijag.70003 ↗
71. Machine learning assisted design of high-entropy alloys with ultra-high microhardness and unexpected low density10.1016/j.matdes.2024.112634 ↗
72. Acceleration of the synthesis of single B-YB2SI2O7 feedstocks through modifying the grain size of SIO2
73. Thermodynamic insights into the Yb2O3–Al2O3–SiO2 system: A focus on the phase equilibria at 1600 °C
74. Phase equilibria in the Lu2O3-Al2O3-SiO2 system for next generation of environmental barrier coatings10.1016/j.jallcom.2025.183311 ↗
75. The growing behavior of the Ca2Gd8(SiO4)6O2 dense reaction layer in molten CMAS at high temperatures10.3390/coatings15020177 ↗
76. Phase equilibria and crystal chemistry in the calcia–silica–yttria system10.1016/j.jeurceramsoc.2016.01.046 ↗
77. Reactions of molten silicate deposits with yttrium monosilicate10.1111/jace.16972 ↗
78. Protocol for selecting exemplary silicate deposit compositions for evaluating thermal and environmental barrier coatings10.1111/jace.18413 ↗
79. Equilibrium relationships between thermal barrier oxides and silicate melts10.1016/j.actamat.2016.08.077 ↗
80. Phase diagram of CaO–Al2O3 system10.1016/S0272-8842(00)00037-7 ↗
81. Rheological properties of Al2O3–CaO–SiO2 slags10.1016/j.calphad.2022.102421 ↗
82. Thermodynamic evaluation of viscosity behavior for CaO–SiO2–Al2O3–MgO slag systems examined at the temperatures range from 1500 to 1700 °C10.1038/s41598-023-41404-x ↗
83. Phase equilibria studies in the CaO-MgO-Al2O3-SiO2 system with Al2O3/SiO2 weight ratio of 0.410.3390/met13020224 ↗
84. Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations10.1016/j.cemconres.2021.106588 ↗
85. Understanding the CMAS corrosion behavior of high-entropy (La0.2Sm0.2Er0.2Y0.2Yb0.2)2Ce2O710.1111/jace.20355 ↗
86. Automatic prediction of band gaps of inorganic materials using a gradient boosted and statistical feature selection workflow10.1021/acs.jcim.3c01897 ↗
87. A hybrid Bayesian machine learning framework for simultaneous job title classification and salary estimation10.3390/sym17081261 ↗
88. Molten-volcanic-ash-phobic thermal barrier coating based on biomimetic structure10.1002/advs.202205156 ↗
89. Construction of a molten CMAS-resistant bilayer-structured apatite layer used for thermal barrier coatings10.26599/JAC.2025.9221173 ↗
90. Resistance of (Dy0.2Ho0.2Er0.2Tm0.2Lu0.2)2Hf2O7 top-coat material in thermal/environmental barrier coatings to calcium-magnesia-alumina-silicon attack at 1300 °C and 1500 °C10.1016/j.ceramint.2024.02.148 ↗
91. High toughness and CMAS resistance of REAlO3/RE2Zr2O7 (RE =La, Nd, Sm, Eu, Gd, and Dy) composites with eutectic composition for thermal barrier coatings10.26599/JAC.2024.9220899 ↗
92. CMAS-phobic and infiltration-inhibiting protective layer material for thermal barrier coatings10.26599/JAC.2024.9220934 ↗
93. Integrated microstructural and chemical approach for improving CMAS resistance in thermal and environmental barrier coatings10.3390/coatings15060680 ↗
94. Influence of chemistry and surface roughness of various thermal barrier coatings on the wettability of molten sand10.1016/j.surfcoat.2024.130649 ↗
95. Development of molten CMAS-phobic protective layers for thermal barrier coatings10.1016/j.jeurceramsoc.2025.117463 ↗
96. Degradation of LaPO4-8YSZ composite thick thermal barrier coatings by molten calcium-magnesium-aluminosilicate10.1016/j.jeurceramsoc.2024.116863 ↗
97. Understanding magnesium dissolution through machine learning molecular dynamics
98. Tailoring the fracture toughness of fluorite-type rare-earth tantalates: from atomic scale fracture mechanism to bond-mediated toughening design
99. High-entropy ceramics: Review of principles, production and applications10.1016/j.mser.2021.100644 ↗
100. High-entropy alloys10.1038/s41578-019-0121-4 ↗