materials by design
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2022 ◽  
Author(s):  
Meiling Xu ◽  
Yinwei Li ◽  
Yanming Ma

Pressure, a fundamental thermodynamic variable, can generate two essential effects on materials. First, pressure can create new high-pressure phases via modification of the potential energy surface. Second, pressure can produce...


2021 ◽  
pp. 102-113
Author(s):  
Adrian P Sutton

Materials design brings together the engineering requirements of a material for an application with the science of the relationships between the structure, properties and method of fabrication of the material. It also takes into account the conditions into which the material will be put in service. It is different from materials selection and materials discovery. The concepts of microstructure and materials as complex systems are introduced. An example is given of materials design using a systems approach. Some materials are produced by self-assembly, as illustrated by the bubble raft, photonic crystals and quantum dots. Self-healing materials and self-cleaning glass are two examples of smart materials.


2021 ◽  
Author(s):  
Xuanhe Zhao ◽  
Xiaoyu Chen ◽  
Hyunwoo Yuk ◽  
Shaoting Lin ◽  
Xinyue Liu ◽  
...  

2021 ◽  
Vol 88 (5) ◽  
Author(s):  
Amartya Bhattacharjee ◽  
Anindya Bhaduri ◽  
Ryan C. Hurley ◽  
Lori Graham-Brady

Abstract A micromechanical multi-physics model for ceramics has been recalibrated and used to simulate impact experiments with boron carbide in abaqus. The dominant physical mechanisms in boron carbide have been identified and simulated in the framework of an integrated constitutive model that combines crack growth, amorphization, and granular flow. The integrative model is able to accurately reproduce some of the key cracking patterns of Sphere Indentation experiments and Edge On Impact experiments. Based on this integrative model, linear regression has been used to study the sensitivity of sphere indentation model predictions to the input parameters. The sensitivities are connected to physical mechanisms, and trends in model outputs have been intuitively explored. These results help suggest material modifications that might improve material performance, prioritize calibration experiments for materials-by-design iterations, and identify model parameters that require more in-depth understanding.


Author(s):  
Alvaro González-García ◽  
William López-Pérez ◽  
Rafael González-Hernández ◽  
Cihan Bacaksiz ◽  
Milorad V Milosevic ◽  
...  

Author(s):  
Wen Liu

Chemcial looping is a class of emerging process intensification technologies that enable emission reduction of a wide range of chemical processes. The performance of the oxygen carrier materials is critical...


2020 ◽  
Vol 6 (45) ◽  
pp. eabd1356
Author(s):  
Zeyu Liu ◽  
Meng Jiang ◽  
Tengfei Luo

Electron properties are usually easier to obtain than phonon properties. The ability to leverage electron properties to help predict phonon properties can thus greatly benefit materials by design for applications like thermoelectrics and electronics. Here, we demonstrate the ability of using transfer learning (TL), where knowledge learned from training machine learning models on electronic bandgaps of 1245 semiconductors is transferred to improve the models, trained using only 124 data, for predicting various phonon properties (phonon bandgap, group velocity, and heat capacity). Compared to directly trained models, TL reduces the mean absolute errors of prediction by 65, 14, and 54% respectively, for the three phonon properties. The TL models are further validated using several semiconductors outside of the 1245 database. Results also indicate that TL can leverage not-so-accurate proxy properties, as long as they encode composition-property relation, to improve models for target properties, a notable feature to materials informatics in general.


2020 ◽  
Author(s):  
Shelly D. Burnside ◽  
Oliver K. Tse ◽  
Laura L. Beecroft ◽  
Jeffrey A. Smith ◽  
Eric D. Rodeghiero ◽  
...  

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Sehyun Chun ◽  
Sidhartha Roy ◽  
Yen Thi Nguyen ◽  
Joseph B. Choi ◽  
H. S. Udaykumar ◽  
...  

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