Prediction of second melting temperatures already observed in pure elements by molecular dynamics simulations
Author(s)
Tournier, Robert F
Ojovan, Michael I
Type
Journal Article
Abstract
A second melting temperature occurs at a temperature Tn+ higher than Tm in glass-forming melts after heating them from their glassy state. The melting entropy is reduced or increased depending on the thermal history and on the presence of antibonds or bonds up to Tn+. Recent MD simulations show full melting at Tn+ = 1.119Tm for Zr, 1.126Tm for Ag, 1.219Tm for Fe and 1.354Tm for Cu. The non-classical homogeneous nucleation model applied to liquid elements is based on the increase of the Lindemann coefficient with the heating rate. The glass transition at Tg and the nucleation temperatures TnG of glacial phases are successfully predicted below and above Tm. The glass transition temperature Tg increases with the heating rate up to Tn+. Melting and crystallization of glacial phases occur with entropy and enthalpy reductions. A universal law relating Tn+ and TnG around Tm shows that TnG cannot be higher than 1.293Tm for Tn+= 1.47Tm. The enthalpies and entropies of glacial phases have singular values, corresponding to the increase of percolation thresholds with Tg and TnG above the Scher and Zallen invariant at various heating and cooling rates. The G-phases are metastable up to Tn+ because the antibonds are broken by homogeneous nucleation of bonds.
Date Issued
2021-11-01
Date Acceptance
2021-10-26
Citation
Materials, 2021, 14 (21), pp.1-21
ISSN
1996-1944
Publisher
MDPI
Start Page
1
End Page
21
Journal / Book Title
Materials
Volume
14
Issue
21
Copyright Statement
© 2021 by the authors.
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000719017500001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Metallurgy & Metallurgical Engineering
Physics, Applied
Physics, Condensed Matter
Chemistry
Materials Science
Physics
melting enthalpy and entropy
second melting temperature
melting entropy reduction
crystallization enthalpy reduction
undercooling
overheating
homogeneous nucleation
glasses
liquid-liquid transitions
GLASS-FORMING ABILITY
HOMOGENEOUS-NUCLEATION
SUPERCOOLED LIQUID
TRANSITION TEMPERATURE
KAUZMANN TEMPERATURE
UNDERCOOLED LIQUID
KINETIC STABILITY
PHASE
CRYSTALLIZATION
SOLIDIFICATION
Publication Status
Published
Article Number
ARTN 6509
Date Publish Online
2021-10-29