Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 33, Pages 7889-7897Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c01234
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Funding
- National Natural Science Foundation of China [52130108]
- Fundamental Research Funds for the Central Universities [FRF-GF-20-22B]
- Hong Kong GRF [15213619]
- Fellowship of China Postdoctoral Science Foundation [2020M680736]
- Guangdong Basic and Applied Basic Research Foundation [2020B1515120077]
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This study demonstrates the significance of configurational entropy (S-conf) in the glass transition process through experimental and simulation results. A higher S-conf leads to a more stable and ordered glass structure.
Configurational entropy (S-conf) is known to be a key thermodynamic factor governing a glass transition process. However, this significance remains speculative because S(conf )is not directly measurable. In this work, we demonstrate the role of S-conf theoretically and experimentally by a comparative study of a Zr-Ti-Cu-Ni-Be high-entropy metallic glass (HE-MG) with one of its conventional MG counterparts. It is revealed that the higher S(conf )leads to a glass that is energetically more stable and structurally more ordered. This is manifested by ab initio molecular dynamics simulations, showing that similar to 60% fewer atoms are agitated above T-g, and experimental results of smaller heat capacity jump, inconspicuous stiffness loss, insignificant structural change during glass transition, and a more depressed boson peak in the HE-MG than its counterpart. We accordingly propose a model to explain that a higher S-conf promotes a faster degeneracy-dependent kinetics for exploration of the potential energy landscape upon glass transition.
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