Atomistic structural mechanism for the glass transition: Entropic contribution
文献类型：期刊论文
| 作者 | Han D(韩栋)4,5; Wei D(魏丹)4,5; Yang J(杨杰)4,5; Li HL(李晖凌)4,5; Jiang MQ(蒋敏强)4,5; Wang YJ(王云江)4,5; Dai LH(戴兰宏)4,5; Zaccone A1,2,3; Wei D(魏丹) ; Li HL(李晖凌)
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| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2020-01-28 |
| 卷号 | 101期号:1页码:8 |
| ISSN号 | 2469-9950 |
| DOI | 10.1103/PhysRevB.101.014113 |
| 通讯作者 | Wang, Yun-Jiang(yjwang@imech.ac.cn) |
| 英文摘要 | A 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. |
| 分类号 | 二类 |
| WOS关键词 | INHERENT STRUCTURE ; ENERGY LANDSCAPE ; VISCOUS-LIQUIDS ; RELAXATION ; SIGNATURES ; FRAGILITY |
| 资助项目 | National 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] |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000509661800001 |
| 资助机构 | National Key Research and Development Program of China ; NSFC ; Key Research Program of Frontier Sciences ; Youth Innovation Promotion Association of Chinese Academy of Sciences |
| 其他责任者 | Wang, Yun-Jiang |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/81308]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Univ Cambridge, Dept Chem Engn & Biotechnol, Stat Phys Grp, Cambridge CB3 0AS, England 2.Univ Cambridge, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England; 3.Univ Milan, Dept Phys A Pontremoli, Via Celoria 16, I-20133 Milan, Italy; 4.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; |
| 推荐引用方式 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.,...&Wang YJ.(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. |
入库方式： OAI收割
来源：力学研究所
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