First-principles simulations of warm dense lithium fluoride
Physical Review E, ISSN: 2470-0053, Vol: 95, Issue: 4, Page: 043205
2017
- 29Citations
- 14Captures
Metric Options: CountsSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Citations29
- Citation Indexes29
- 29
- CrossRef23
- Captures14
- Readers14
- 14
Article Description
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.08-15.70gcm-3 and 104-109 K. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find a pronounced compression maximum and a shoulder on the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, LEOS, and models. In addition, we compute pair-correlation functions that reveal an evolving plasma structure and ionization process that is driven by thermal and pressure ionization. Finally, we compute electronic density of states of liquid LiF from DFT-MD simulations and find that the electronic gap can remain open with increasing density and temperature to at least 15.7 gcm-3.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85017511543&origin=inward; http://dx.doi.org/10.1103/physreve.95.043205; http://www.ncbi.nlm.nih.gov/pubmed/28505825; http://link.aps.org/doi/10.1103/PhysRevE.95.043205; http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevE.95.043205/fulltext; http://link.aps.org/accepted/10.1103/PhysRevE.95.043205; http://link.aps.org/article/10.1103/PhysRevE.95.043205
American Physical Society (APS)
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know