scholarly journals First-principles studies of multiple trapped impurity C by Ni vacancy and temperature effects in NiAl intermetallics

2016 ◽  
Vol 65 (20) ◽  
pp. 206101
Author(s):  
Hu Xue-Lan ◽  
Luo Yang ◽  
Zhao Ruo-Xi ◽  
Hu Yan-Min ◽  
Song Qing-Gong
Keyword(s):  
First Principles ◽  
Temperature Effects ◽  
Nial Intermetallics

First-principles phase stability calculations and estimation of finite temperature effects on pseudo-binary Mg6(PdxNi1−x) compounds

2011 ◽  
Vol 19 (4) ◽  
pp. 502-510 ◽  
Author(s):  
J.F. Fernandez ◽  
M. Widom ◽  
F. Cuevas ◽  
J.R. Ares ◽  
J. Bodega ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Temperature Effects

scholarly journals Augmenting zero-Kelvin quantum mechanics with machine learning for the prediction of chemical reactions at high temperatures

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jose Antonio Garrido Torres ◽  
Vahe Gharakhanyan ◽  
Nongnuch Artrith ◽  
Tobias Hoffmann Eegholm ◽  
Alexander Urban
Keyword(s):  
Machine Learning ◽  
High Temperature ◽  
First Principles ◽  
Temperature Effects ◽  
Hybrid Approach ◽  
Gaussian Process Regression ◽  
Free Energies ◽  
Computationally Efficient ◽  
Machine Learning Model ◽  
Energy Economy

AbstractThe prediction of temperature effects from first principles is computationally demanding and typically too approximate for the engineering of high-temperature processes. Here, we introduce a hybrid approach combining zero-Kelvin first-principles calculations with a Gaussian process regression model trained on temperature-dependent reaction free energies. We apply this physics-based machine-learning model to the prediction of metal oxide reduction temperatures in high-temperature smelting processes that are commonly used for the extraction of metals from their ores and from electronics waste and have a significant impact on the global energy economy and greenhouse gas emissions. The hybrid model predicts accurate reduction temperatures of unseen oxides, is computationally efficient, and surpasses in accuracy computationally much more demanding first-principles simulations that explicitly include temperature effects. The approach provides a general paradigm for capturing the temperature dependence of reaction free energies and derived thermodynamic properties when limited experimental reference data is available.

Effect of O impurity on structure and mechanical properties of NiAl intermetallics: A first-principles study

2009 ◽  
Vol 17 (5) ◽  
pp. 358-364 ◽  
Author(s):  
Xue-Lan Hu ◽  
Ying Zhang ◽  
Guang-Hong Lu ◽  
Tianmin Wang ◽  
Peng-Hao Xiao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
First Principles Study ◽  
Nial Intermetallics
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