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单相金属和高熵合金的内聚能、剪切模量及硬度预测

Prediction of the Cohesion Energy, Shear Modulus and Hardness of Single-Phase Metals and High-Entropy Alloys.

作者信息

Temesi Ottó K, Varga Lajos K, Chinh Nguyen Q, Vitos Levente

机构信息

H-ION Kft., Konkoly-Thege Miklós út 29-33, 1121 Budapest, Hungary.

SMARTUS Zrt., Gyár utca 2, 2040 Budaörs, Hungary.

出版信息

Materials (Basel). 2024 Jun 4;17(11):2728. doi: 10.3390/ma17112728.

DOI:10.3390/ma17112728
PMID:38893992
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11173909/
Abstract

In order to facilitate the prediction of some physical properties, we propose several simple formulas based on two parameters only, the metallic valence and metallic atomic radii. Knowing the composition, for single-phase alloys, the average parameters can be calculated by the rule of mixture. The input parameters can be obtained from tabulated databases. Adopting from the literature the results of Coulomb crystal model for metals and single-phase high-entropy alloys, we have derived formulas for the shear modulus (G) and the cohesion energy (E). Based on these parameters separately, we set up two formulas to estimate the hardness in the case of pure metals. For single-phase (solid-solution) HEAs, by simplifying the Maresca and Curtin model, we obtained a formula for estimating the hardness, which takes into account the atomic misfit in addition to G. The maximal hardness for single-phase HEA is approximately 600 kg/mm and is obtained for a composition with a valence electron concentration of approximately 6 ÷ 7.

摘要

为了便于预测某些物理性质，我们仅基于两个参数——金属价和金属原子半径，提出了几个简单的公式。对于单相合金，在知道其成分的情况下，平均参数可通过混合法则计算得出。输入参数可从列表数据库中获取。借鉴文献中金属和单相高熵合金的库仑晶体模型结果，我们推导了剪切模量（G）和内聚能（E）的公式。基于这些参数，我们分别建立了两个公式来估算纯金属的硬度。对于单相（固溶体）高熵合金，通过简化马雷斯卡和柯廷模型，我们得到了一个估算硬度的公式，该公式除了考虑G之外，还考虑了原子错配。单相高熵合金的最大硬度约为600 kg/mm²，在价电子浓度约为6÷7的成分中获得。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/1e7aaa22d0fd/materials-17-02728-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/31bc9b25d4d6/materials-17-02728-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/efb1c27cabd5/materials-17-02728-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/74f5bd84997b/materials-17-02728-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/b7010920b72b/materials-17-02728-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/d18e2277408c/materials-17-02728-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/9f3de82617cc/materials-17-02728-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/1e7aaa22d0fd/materials-17-02728-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/31bc9b25d4d6/materials-17-02728-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/efb1c27cabd5/materials-17-02728-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/74f5bd84997b/materials-17-02728-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/b7010920b72b/materials-17-02728-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/d18e2277408c/materials-17-02728-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/9f3de82617cc/materials-17-02728-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/798f/11173909/1e7aaa22d0fd/materials-17-02728-g005.jpg

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本文引用的文献

1
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Microstructure and Room Temperature Mechanical Properties of Different 3 and 4 Element Medium Entropy Alloys from HfNbTaTiZr System.HfNbTaTiZr系不同3元和4元中熵合金的微观结构及室温力学性能
Entropy (Basel). 2019 Jan 26;21(2):114. doi: 10.3390/e21020114.
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Thomas-Fermi molecular-dynamics, linear screening, and mean-field theories of plasmas.
Phys Rev Lett. 1992 Jul 20;69(3):446-449. doi: 10.1103/PhysRevLett.69.446.