Elastic constants of beryllium: a first-principles investigation

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Andrea Dal Corso

Abstract

We apply several recently introduced projector-augmented wave, ultrasoft, and norm-conserving pseudopotentials (PPs) to the calculation of the elastic constants of beryllium and compare the results with previous theory and experiments. We discuss how the elastic constants depend on the Brillouin zone integration, the PP type, and the exchange and correlation functional. We find that although in percentage terms the elastic constants of beryllium depend on the PPs more than the crystal parameters or the bulk moduli, the differences between the local density approximation (LDA) and the Perdew, Burke, and Ernzerhof (PBE) generalized-gradient approximation are larger than the PP differences. The LDA overestimates compared to experiments, while the PBE values are higher than those of experiments but show a much better agreement. The PBEsol functional gives values that are slightly higher than those from PBE, with differences comparable to the PP uncertainty. We propose a simple formula to rationalize the internal relaxations in hexagonal close-packed crystals and show that Be relaxations are in reasonable agreement with this formula. The effects of internal relaxations on the values of C11 and C12 amount to a few per cent of C11, bu...Continue Reading

References

May 15, 1995·Physical Review. B, Condensed Matter·N A Holzwarth, Y Zeng
Aug 15, 1989·Physical Review. B, Condensed Matter·M Methfessel, A T Paxton
Sep 1, 1992·Physical Review. B, Condensed Matter· van Midden HJ, A G Sasse
Dec 7, 1987·Physical Review Letters·S BaroniA Testa
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jun 4, 2008·Physical Review Letters·John P PerdewKieron Burke
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Mar 13, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andrea Dal Corso
May 20, 2015·Scientific Data·Maarten de JongMark Asta

❮ Previous
Next ❯

Citations

Aug 25, 2018·Physical Chemistry Chemical Physics : PCCP·Avik Mahata, Tanmoy Mukhopadhyay
Mar 28, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chee Kwan Gan, Kun Ting Eddie Chua
Nov 8, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·I A Fedorov
Mar 29, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cristiano Malica, Andrea Dal Corso
Jul 24, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Omosede Eromwon Osafile, Judith O Azi
Feb 3, 2020·Amino Acids·Igor FedorovAlexander Prosekov
Aug 24, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cristiano Malica, Andrea Dal Corso

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

© 2021 Meta ULC. All rights reserved