Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

作     者：Alain Pasturel Noel Jakse 

作者机构：University Grenoble AlpesCNRSGrenoble INPSIMaPF-38000 GrenobleFrance 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2017年第3卷第1期

页      面：179-188页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：the CINES and IDRIS under Project N°INP2227/72914 as well as PHYNUM CIMENT for computational resources performed within the framework of the Centre of Excellence of Multifunctional Architectured Materials“CEMAM”n°ANR-10-LABX-44-01 funded by the“Investments for the Future”Program 

主　　题：structural dynamic signature 

摘      要：With sufficiently high cooling rates,liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before *** of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify,it remains a major challenge to capture the underlying structural link to these *** initio molecular dynamics(AIMD)simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in *** the AIMD-based study of Cr additions in Al-based liquids,we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling *** addition,we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order(CSRO)and local fivefold topology(ISRO)at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order(IMRO)upon ***,our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.