High-pressure melting of molybdenum
2004 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 92, no 19Article in journal (Refereed) Published
The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.
Place, publisher, year, edition, pages
2004. Vol. 92, no 19
structural phase-transitions, resolved photoelectron-spectroscopy, total-energy calculations, equation-of-state, wave basis-set, molecular-dynamics, shock compression, electronic-structure, mo, metals
IdentifiersURN: urn:nbn:se:kth:diva-23435DOI: 10.1103/PhysRevLett.92.195701ISI: 000221540900028ScopusID: 2-s2.0-17044452264OAI: oai:DiVA.org:kth-23435DiVA: diva2:342133
QC 20100525 QC 201110252010-08-102010-08-102011-10-26Bibliographically approved