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与碳化钒（VC）相比，有序碳空位对碳化钒稳定性和热机械性能的影响。

The effects of ordered carbon vacancies on stability and thermo-mechanical properties of VC compared with VC.

作者信息

Chong XiaoYu, Jiang YeHua, Zhou Rong, Feng Jing

机构信息

Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming 650093, People's Republic of China.

出版信息

Sci Rep. 2016 Sep 23;6:34007. doi: 10.1038/srep34007.

DOI:10.1038/srep34007
PMID:27659072
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5034276/
Abstract

The ordered non-stoichiometric VC can form in the VC carbides by the disorder-order phase transformation. The intrusion of ordered carbon vacancies can affect their stability, mechanical, thermal and electronic properties. The relatively thermodynamic stability and mechanical properties at high temperature for the ordered stoichiometric VC and non-stoichiometric VC are investigated in this paper by first-principle calculations combined with the quasi-harmonic approximation. The difference between the properties of VC and VC can be obtained. We find that the VC is thermodynamic more stable than VC, but has weaker elastic heat resistance than VC. Moreover, the minimum thermal conductivity of VC is a little larger than VC and a simple way is proposed to characterize the anisotropy of lattice thermal conductivity based on the Cahill's model.

摘要

有序的非化学计量比VC可通过无序-有序相变在VC碳化物中形成。有序碳空位的侵入会影响它们的稳定性、力学、热学和电子性能。本文采用第一性原理计算结合准谐近似方法，研究了有序化学计量比VC和非化学计量比VC在高温下的相对热力学稳定性和力学性能。可以得到VC和VC性能之间的差异。我们发现，VC在热力学上比VC更稳定，但弹性耐热性比VC弱。此外，VC的最小热导率比VC略大，并基于卡希尔模型提出了一种表征晶格热导率各向异性的简单方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/c68a5839c395/srep34007-f9.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/c68a5839c395/srep34007-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/5d7597a5ffee/srep34007-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/e557ca7c2603/srep34007-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/888111107eb0/srep34007-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/90e967d2d170/srep34007-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/b07e068a4e85/srep34007-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/4f54bf8a86d1/srep34007-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/a122ca8ccca7/srep34007-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f83c/5034276/c68a5839c395/srep34007-f9.jpg

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