Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 163, Issue -, Pages 108-116Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2019.02.040
Keywords
-
Categories
Funding
- FNRS-F.R.S.
- European Union
- BASF
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05-CH11231, KC23MP]
Ask authors/readers for more resources
Essential materials properties can now be assessed through ab initio methods. When coupled with the exponential rise in computational power, this predictive power provides an opportunity for large-scale computational searches for new materials. We can now screen thousands of materials by their computed properties even before the experiments. This computational paradigm allows experimentalists to focus on the most promising candidates, and enable researchers to efficiently and rapidly explores new chemical spaces. In this paper, I present the challenges and opportunities in materials discovery using high-throughput ab initio computing. Focusing on my own research activities in the last five years with examples from the field of transparent conducting oxides, thermoelectrics and electrides, I illustrate how computational screening can be used to accelerate the discovery of new materials as well as to detect new relationships between chemistry, structures, and properties.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available