The search for new superhard materials is of great interest for extreme industrial applications. However, the theoretical prediction of hardness is still a challenge for the scientific community, given the difficulty of modeling plastic behavior of solids. Different hardness models have been proposed over the years. Still, they are either too complicated to use, inaccurate when extrapolating to a wide variety of solids or require coding knowledge. In this investigation, we built a successful machine learning model that implements Gradient Boosting Regressor (GBR) to predict hardness and uses the mechanical properties of a solid (bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio) as input variables. The model was trained with an experimental Vickers hardness database of 143 materials, assuring various kinds of compounds. The input properties were calculated from the theoretical elastic tensor. The Materials Project’s database was explored to search for new superhard materials, and our results are in good agreement with the experimental data available. Other alternative models to compute hardness from mechanical properties are also discussed in this work. Our results are available in a free-access easy to use online application to be further used in future studies of new materials at
Predicting Elastic Constants of Refractory Complex Concentrated Alloys Using Machine Learning Approach
Refractory complex concentrated alloys (RCCAs) have drawn increasing attention recently owing to their balanced mechanical properties, including excellent creep resistance, ductility, and oxidation resistance. The mechanical and thermal properties of RCCAs are directly linked with the elastic constants. However, it is time consuming and expensive to obtain the elastic constants of RCCAs with conventional trial-and-error experiments. The elastic constants of RCCAs are predicted using a combination of density functional theory simulation data and machine learning (ML) algorithms in this study. The elastic constants of several RCCAs are predicted using the random forest regressor, gradient boosting regressor (GBR), and XGBoost regression models. Based on performance metrics R-squared, mean average error and root mean square error, the GBR model was found to be most promising in predicting the elastic constant of RCCAs among the three ML models. Additionally, GBR model accuracy was verified using the other four RHEAs dataset which was never seen by the GBR model, and reasonable agreements between ML prediction and available results were found. The present findings show that the GBR model can be used to predict the elastic constant of new RHEAs more accurately without performing any expensive computational and experimental work.
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- Award ID(s):
- 1946231
- NSF-PAR ID:
- 10403738
- Date Published:
- Journal Name:
- Materials
- Volume:
- 15
- Issue:
- 14
- ISSN:
- 1996-1944
- Page Range / eLocation ID:
- 4997
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract www.hardnesscalculator.com . -
In this work, a dataset including structural and mechanical properties of refractory multicomponent alloys was developed by fusing computations of phase diagram (CALPHAD) and density functional theory (DFT). The refractory multicomponent alloys, also named refractory complex concentrated alloys (CCAs) which contain 2–5 types of refractory elements were constructed based on Special Quasi-random Structure (SQS). The phase of alloys was predicted using CALPHAD and the mechanical property of alloys with stable and single body-centered cubic (BCC) at high temperature (over 1,500°C) was investigated using DFT-based simulation. As a result, a dataset with 393 refractory alloys and 12 features, including volume, melting temperature, density, energy, elastic constants, mechanical moduli, and hardness, were produced. To test the capability of the dataset on supporting machine learning (ML) study to investigate the property of CCAs, CALPHAD, and DFT calculations were compared with principal components analysis (PCA) technique and rule of mixture (ROM), respectively. It is demonstrated that the CALPHAD and DFT results are more in line with experimental observations for the alloy phase, structural and mechanical properties. Furthermore, the data were utilized to train a verity of ML models to predict the performance of certain CCAs with advanced mechanical properties, highlighting the usefulness of the dataset for ML technique on CCA property prediction.more » « less
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null (Ed.)The mechanical properties of fiber reinforced polymer matrix composites are known to gradually deteriorate as fatigue damage accumulates under cyclic loading conditions. While the steady degradation in elastic stiffness throughout fatigue life is a well-established and studied concept, it remains difficult to continuously monitor such structural changes during the service life of many dynamic engineering systems where composite materials are subjected to random and unexpected loading conditions. Recently, laser induced graphene (LIG) has been demonstrated to be a reliable, in-situ strain sensing and damage detection component in fiberglass composites under both quasi-static and dynamic loading conditions. This work investigates the potential of exploiting the piezoresistive properties of LIG interlayered fiberglass composites in order to formulate cumulative damage parameters and predict both damage progression and fatigue life using artificial neural networks (ANNs) and conventional phenomenological models. The LIG interlayered fiberglass composites are subjected to tension–tension fatigue loading, while changes in their elastic stiffness and electrical resistance are monitored through passive measurements. Damage parameters that are defined according to changes in electrical resistance are found to be capable of accurately describing damage progression in LIG interlayered fiberglass composites throughout fatigue life, as they display similar trends to those based on changes in elastic stiffness. These damage parameters are then exploited for predicting the fatigue life and future damage state of fiberglass composites using both trained ANNs and phenomenological degradation and accumulation models in both specimen-to-specimen and cycle-to-cycle schemes. When used in a specimen-to-specimen scheme, the predictions of a two-layer Bayesian regularized ANN with 40 neurons in each layer are found to be at least 60% more accurate than those of phenomenological degradation models, displaying R2 values greater than 0.98 and root mean square error (RMSE) values smaller than 10−3. A two-layer Bayesian regularized ANN with 25 neurons in each layer is also found to yield accurate predictions when used in a cycle-to-cycle scheme, displaying R2 values greater than 0.99 and RMSE values smaller than 2 × 10−4 once more than 30% of the initial measurements are used as inputs. The final results confirm that piezoresistive LIG interlayers are a promising tool for achieving accurate and continuous fatigue life predictions in multifunctional composite structures, specifically when coupled with machine learning algorithms such as ANNs.more » « less
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null (Ed.)The mechanical properties of fiber reinforced polymer matrix composites are known to gradually deteriorate as fatigue damage accumulates under cyclic loading conditions. While the steady degradation in elastic stiffness throughout fatigue life is a well-established and studied concept, it remains difficult to continuously monitor such structural changes during the service life of many dynamic engineering systems where composite materials are subjected to random and unexpected loading conditions. Recently, laser induced graphene (LIG) has been demonstrated to be a reliable, in-situ strain sensing and damage detection component in fiberglass composites under both quasi-static and dynamic loading conditions. This work investigates the potential of exploiting the piezoresistive properties of LIG interlayered fiberglass composites in order to formulate cumulative damage parameters and predict both damage progression and fatigue life using artificial neural networks (ANNs) and conventional phenomenological models. The LIG interlayered fiberglass composites are subjected to tension–tension fatigue loading, while changes in their elastic stiffness and electrical resistance are monitored through passive measurements. Damage parameters that are defined according to changes in electrical resistance are found to be capable of accurately describing damage progression in LIG interlayered fiberglass composites throughout fatigue life, as they display similar trends to those based on changes in elastic stiffness. These damage parameters are then exploited for predicting the fatigue life and future damage state of fiberglass composites using both trained ANNs and phenomenological degradation and accumulation models in both specimen-to-specimen and cycle-to-cycle schemes. When used in a specimen-to-specimen scheme, the predictions of a two-layer Bayesian regularized ANN with 40 neurons in each layer are found to be at least 60% more accurate than those of phenomenological degradation models, displaying R2 values greater than 0.98 and root mean square error (RMSE) values smaller than 10−3. A two-layer Bayesian regularized ANN with 25 neurons in each layer is also found to yield accurate predictions when used in a cycle-to-cycle scheme, displaying R2 values greater than 0.99 and RMSE values smaller than 2 × 10−4 once more than 30% of the initial measurements are used as inputs. The final results confirm that piezoresistive LIG interlayers are a promising tool for achieving accurate and continuous fatigue life predictions in multifunctional composite structures, specifically when coupled with machine learning algorithms such as ANNs.more » « less
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.3390/ma15144997
