Ab-initio Density Functional Theory has been used to compute phonons for interstitial hydrogen in α-iron. In the harmonic approximation, these phonons yield Helmholtz's free energy as a function of temperature, which can be used to obtain diffusion barriers from an Arrhenius plot. By comparing with the experimental database compiled by Kiuchi and McLellan, we show that the role of phonons is crucial to understand the diffusion of interstitial hydrogen at T > 300 K. The computed specific heat for FeH and Fe behaves quite differently due to the appearance of optical modes and could be used to calibrate the amount of interstitials in the iron matrix.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6702158 | PMC |
| http://dx.doi.org/10.1038/s41598-019-48490-w | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Moutan Cortex Protects Hepatocytes against Oxidative Injury through AMP-Activated Protein Kinase Pathway.
Biol Pharm Bull
March 2018
Department of Herbal Formula, Medical Research Center (MRC-GHF), College of Oriental Medicine, Daegu Haany University.
Moutan Cortex, the root bark of Paeonia suffruticosa ANDREWS in Ranunculaceae, has widely demonstrated analgesic, anti-spasmodic, and anti-inflammatory effects in various cancer and immune cell lines. Oxidative stress is associated with development of several diseases, including liver disease. We prepared the water extract of Moutan Cortex (MCE) to investigate the cytoprotective activities and its mechanism.
View Article and Find Full Text PDFAMPK activation by isorhamnetin protects hepatocytes against oxidative stress and mitochondrial dysfunction.
Eur J Pharmacol
October 2014
Medical research center for Globalization of Herbal Formulation, College of Oriental Medicine, Daegu Haany University, Daegu 706-828 Republic of Korea; College of Oriental Medicine, Dongguk University, Gyeongju, Gyeongbuk, Republic of Korea. Electronic address:
Arachidonic acid (AA) is a ω-6 polyunsaturated fatty acid that is found in the phospholipids of membranes and released from the cellular membrane lipid bilayer by phospholipase A2. During this process, AA could produce excess reactive oxygen species and induce apoptosis and mitochondrial dysfunction by selectively inhibiting complexes I and III. Isorhamnetin, an O-methylated flavonol aglycone, has been shown to have cardio-protective, anti-adipogenic, anti-tumor, and anti-inflammatory effects.
View Article and Find Full Text PDFSalivary thiocyanate/nitrite inhibits hydroxylation of 2-hydroxybenzoic acid induced by hydrogen peroxide/Fe(II) systems under acidic conditions: possibility of thiocyanate/nitrite-dependent scavenging of hydroxyl radical in the stomach.
Biochim Biophys Acta
November 2004
Department of Bioscience, Kyushu Dental University, Kitakyushu 803-8580, Japan.
Formation of OH radicals in the stomach is possible by Fenton-type reactions, as gastric juice contains ascorbic acid (AA), iron ions and H2O2. An objective of the present study is to elucidate the effects of salivary SCN- and NO2- on the hydroxylation of salicylic acid which was induced by H2O2/Fe(II) and AA/H2O2/Fe(II) systems. Thiocyanate ion inhibited the hydroxylation of salicylic acid by the above systems in acidic buffer solutions and in acidified saliva.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!