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Atomistic structural mechanism for the glass transition: Entropic contribution
Han D(韩栋)1,2; Wei D(魏丹)1,2; Yang J(杨杰)1,2; Li HL(李晖凌)1,2; Jiang MQ(蒋敏强)1,2; Wang YJ(王云江)1,2; Dai LH(戴兰宏)1,2; Zaccone A3,4,5
Corresponding AuthorWang, Yun-Jiang(
Source PublicationPHYSICAL REVIEW B
AbstractA popular Adam-Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy. However, an intuitive structural rationale for the emergence of frozen dynamics in relation to entropy is still lacking. Here we study these issues by atomistically simulating the vibrational, configurational, as well as total entropy of a model glass former over their crystalline counterparts for the entire temperature range spanning from glass to liquid. Besides confirming the Adam-Gibbs entropy scenario, the concept of Shannon information entropy is introduced to characterize the diversity of atomic-level structures, which undergoes a striking variation across the glass transition, and explains the change found in the excess configurational entropy. Hence, the hidden structural mechanism underlying the entropic kink at the transition is revealed in terms of proliferation of certain atomic structures with a higher degree of centrosymmetry, which are more rigid and possess less nonaffine softening modes. In turn, the proliferation of these centrosymmetric (rigid) structures leads to the freezing-in of the dynamics beyond which further structural rearrangements become highly unfavorable, thus explaining the kink in the configurational entropy at the transition.
Indexed BySCI ; EI
WOS IDWOS:000509661800001
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
Funding ProjectNational Key Research and Development Program of China[2017YFB0701502] ; National Key Research and Development Program of China[2017YFB0702003] ; NSFC[11672299] ; NSFC[11790292] ; Key Research Program of Frontier Sciences[QYZDJSSW-JSC011] ; Youth Innovation Promotion Association of Chinese Academy of Sciences[2017025]
Funding OrganizationNational Key Research and Development Program of China ; NSFC ; Key Research Program of Frontier Sciences ; Youth Innovation Promotion Association of Chinese Academy of Sciences
ContributorWang, Yun-Jiang
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Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China;
3.Univ Milan, Dept Phys A Pontremoli, Via Celoria 16, I-20133 Milan, Italy;
4.Univ Cambridge, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England;
5.Univ Cambridge, Dept Chem Engn & Biotechnol, Stat Phys Grp, Cambridge CB3 0AS, England
Recommended Citation
GB/T 7714
Han D,Wei D,Yang J,et al. Atomistic structural mechanism for the glass transition: Entropic contribution[J]. PHYSICAL REVIEW B,2020,101(1):8.
APA 韩栋.,魏丹.,杨杰.,李晖凌.,蒋敏强.,...&Zaccone A.(2020).Atomistic structural mechanism for the glass transition: Entropic contribution.PHYSICAL REVIEW B,101(1),8.
MLA 韩栋,et al."Atomistic structural mechanism for the glass transition: Entropic contribution".PHYSICAL REVIEW B 101.1(2020):8.
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