期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 885, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2021.160944
关键词
High-entropy alloys; Phonon density of state; Atomic radius; Thermodynamic property
资金
- National Natural Science Foundation of China (NSFC) [U1804123, 51771015]
- Key Scientific Research Projects of Henan Educational Committee [19B140007]
- Scientific Research Fund of Zhoukou Normal University [ZKNUC2017026]
- Science Challenge Project [TZ2018002]
- State Key Lab of Advanced Metals and Materials [2021-Z14]
In this study, the phonon density of states and thermodynamic properties of Co-Cr-Fe-Mn-Ni high-entropy alloys with vacancies were investigated using the first-principles method. It was found that the atomic radius, dependent on the local chemical environment, is related to phonon information and vibrational entropy. Vacancies were observed to increase vibrational entropy and heat capacity.
important product damage, vacancy topic worthy discussion, especially high-entropy alloys (HEAs). In this work, the phonon density of states (DOS) and thermodynamic properties of Co-Cr-Fe-Mn-Ni HEAs with the vacancy are studied based on the first-principles method. We find that the atomic radius dependent on local chemical environment is related to the phonon information and vibration entropy on the equal molar CoCrNi, CoCrFeNi and CoCrFeMnNi. The vacancy leads to an increase in the vibrational entropy and heat capacity. (c) 2021 Elsevier B.V. All rights reserved.
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