Settling the matter of the role of vibrations in the stability of high-entropy carbides

被引：47

作者：

Esters, Marco ^{[1
,2
]}

Oses, Corey ^{[1
,2
]}

Hicks, David ^{[1
,2
]}

Mehl, Michael J. ^{[1
,2
]}

Jahnatek, Michal ^{[1
]}

Hossain, Mohammad Delower ^{[3
]}

Maria, Jon-Paul ^{[3
]}

Brenner, Donald W. ^{[4
]}

Toher, Cormac ^{[1
,2
]}

Curtarolo, Stefano ^{[1
,2
]}

机构：

[1] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[2] Duke Univ, Ctr Autonomous Mat Design, Durham, NC 27708 USA

[3] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[4] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA

来源：

NATURE COMMUNICATIONS | 2021年 / 12卷 / 01期

基金：

美国国家科学基金会;

关键词：

THERMODYNAMIC PROPERTIES; MECHANICAL-PROPERTIES; AFLOW LIBRARY; ALLOYS; STOICHIOMETRY; COMPUTATION; SCATTERING; ENERGIES; SEARCH; PLANE;

D O I：

10.1038/s41467-021-25979-5

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

High-entropy ceramics are attracting significant interest due to their exceptional chemical stability and physical properties. While configurational entropy descriptors have been successfully implemented to predict their formation and even to discover new materials, the contribution of vibrations to their stability has been contentious. This work unravels the issue by computationally integrating disorder parameterization, phonon modeling, and thermodynamic characterization. Three recently synthesized carbides are used as a testbed: (HfNbTaTiV)C, (HfNbTaTiW)C, and (HfNbTaTiZr)C. It is found that vibrational contributions should not be neglected when precursors or decomposition products have different nearest-neighbor environments from the high-entropy carbide. The contribution of vibrations to the stability of high-entropy ceramics is still controversial. Here the authors computationally integrate disorder parameterization, phonon modelling, and thermodynamic characterization to investigate the role of vibrations to the stability of high-entropy carbides.

引用

页数：11

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