scholarly journals Predicting the phase diagram of titanium dioxide with random search and pattern recognition

2020 ◽  
Vol 22 (22) ◽  
pp. 12697-12705 ◽  
Author(s):  
Aleks Reinhardt ◽  
Chris J. Pickard ◽  
Bingqing Cheng

Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry.

2015 ◽  
Vol 1762 ◽  
Author(s):  
Jie Zou

ABSTRACTComputation has become an increasingly important tool in materials science. Compared to experimental research, which requires facilities that are often beyond the financial capability of primarily-undergraduate institutions, computation provides a more affordable approach. In the Physics Department at Eastern Illinois University (EIU), students have opportunities to participate in computational materials research. In this paper, I will discuss our approach to involving undergraduate students in this area. Specifically, I will discuss (i) how to prepare undergraduate students for computational research, (ii) how to motivate and recruit students to participate in computational research, and (iii) how to select and design undergraduate projects in computational materials science. Suggestions on how similar approaches can be implemented at other institutions are also given.


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