High-throughput calculation for quaternary high-entropy metal carbonitrides from first principles

Kaifa Zhu; Jianyun Wang; Tingjian Wang; Jingjing Zhang; Le Gu; Liqin Wang; Chuanwei Zhang

doi:10.1016/j.ceramint.2025.11.391

High-throughput calculation for quaternary high-entropy metal carbonitrides from first principles

Kaifa Zhu
, Jianyun Wang^*
, Tingjian Wang
, Jingjing Zhang
, Le Gu
, Liqin Wang
, Chuanwei Zhang^*

^*Corresponding author for this work

School of Mechatronics Engineering

School of Mechatronics Engineering, Harbin Institute of Technology
Harbin Institute of Technology
AECC Harbin Bearing Corporation Ltd

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Quaternary high-entropy metal carbonitrides were designed by using a first-principles high-throughput method. A total of 126 high-entropy carbonitrides (HECNs) composed of transition metals (Ti, Zr, Hf, V, Nb, Ta, Mo, W, Cr) were systematically constructed through virtual crystal approximation. The stability and mechanical performance of these compounds were evaluated through a comprehensive screening protocol based on their phase stability, mechanical stability and elastic properties. Furthermore, the pressure-dependent behaviors of the HECNs were investigated using density functional theory (DFT). Five optimal HECNs were identified, exhibiting outstanding Vickers hardness, high fracture toughness, superior Young's moduli, and elevated melting points, which are attributed to their strong ionic-covalent bonding characteristics.

Original language	English
Pages (from-to)	919-930
Number of pages	12
Journal	Ceramics International
Volume	52
Issue number	1
DOIs	https://doi.org/10.1016/j.ceramint.2025.11.391
State	Published - Jan 2026

Keywords

Density functional theory
High-entropy carbonitrides
Mechanical properties
Phase stability

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10.1016/j.ceramint.2025.11.391

Cite this

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title = "High-throughput calculation for quaternary high-entropy metal carbonitrides from first principles",

abstract = "Quaternary high-entropy metal carbonitrides were designed by using a first-principles high-throughput method. A total of 126 high-entropy carbonitrides (HECNs) composed of transition metals (Ti, Zr, Hf, V, Nb, Ta, Mo, W, Cr) were systematically constructed through virtual crystal approximation. The stability and mechanical performance of these compounds were evaluated through a comprehensive screening protocol based on their phase stability, mechanical stability and elastic properties. Furthermore, the pressure-dependent behaviors of the HECNs were investigated using density functional theory (DFT). Five optimal HECNs were identified, exhibiting outstanding Vickers hardness, high fracture toughness, superior Young's moduli, and elevated melting points, which are attributed to their strong ionic-covalent bonding characteristics.",

keywords = "Density functional theory, High-entropy carbonitrides, Mechanical properties, Phase stability",

author = "Kaifa Zhu and Jianyun Wang and Tingjian Wang and Jingjing Zhang and Le Gu and Liqin Wang and Chuanwei Zhang",

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doi = "10.1016/j.ceramint.2025.11.391",

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T1 - High-throughput calculation for quaternary high-entropy metal carbonitrides from first principles

AU - Zhu, Kaifa

AU - Wang, Jianyun

AU - Wang, Tingjian

AU - Zhang, Jingjing

AU - Gu, Le

AU - Wang, Liqin

AU - Zhang, Chuanwei

PY - 2026/1

Y1 - 2026/1

N2 - Quaternary high-entropy metal carbonitrides were designed by using a first-principles high-throughput method. A total of 126 high-entropy carbonitrides (HECNs) composed of transition metals (Ti, Zr, Hf, V, Nb, Ta, Mo, W, Cr) were systematically constructed through virtual crystal approximation. The stability and mechanical performance of these compounds were evaluated through a comprehensive screening protocol based on their phase stability, mechanical stability and elastic properties. Furthermore, the pressure-dependent behaviors of the HECNs were investigated using density functional theory (DFT). Five optimal HECNs were identified, exhibiting outstanding Vickers hardness, high fracture toughness, superior Young's moduli, and elevated melting points, which are attributed to their strong ionic-covalent bonding characteristics.

AB - Quaternary high-entropy metal carbonitrides were designed by using a first-principles high-throughput method. A total of 126 high-entropy carbonitrides (HECNs) composed of transition metals (Ti, Zr, Hf, V, Nb, Ta, Mo, W, Cr) were systematically constructed through virtual crystal approximation. The stability and mechanical performance of these compounds were evaluated through a comprehensive screening protocol based on their phase stability, mechanical stability and elastic properties. Furthermore, the pressure-dependent behaviors of the HECNs were investigated using density functional theory (DFT). Five optimal HECNs were identified, exhibiting outstanding Vickers hardness, high fracture toughness, superior Young's moduli, and elevated melting points, which are attributed to their strong ionic-covalent bonding characteristics.

KW - Density functional theory

KW - High-entropy carbonitrides

KW - Mechanical properties

KW - Phase stability

UR - https://www.scopus.com/pages/publications/105024669994

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DO - 10.1016/j.ceramint.2025.11.391

M3 - 文章

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VL - 52

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EP - 930

JO - Ceramics International

JF - Ceramics International

IS - 1

ER -

High-throughput calculation for quaternary high-entropy metal carbonitrides from first principles

Abstract

Keywords

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