Elastic and Piezoresistive Properties of Nickel Carbides from First-Principles
Elastic and Piezoresistive Properties of Nickel Carbides from First-Principles
Kelling, J.; Zahn, P.; Schuster, J.; Gemming, S.
Abstract
The nickel-carbon system has received increased attention over the past years due to the relevance of nickel as a catalyst for carbon nanotube and graphene growth, where Nickel carbide intermediates may be involved or carbide interface layers form in the end. Nickel-carbon composite thin films comprising Ni3C are especially interesting in mechanical sensing applications. Due to the meta-stability of nickel carbides, formation conditions and the coupling between mechanical and electrical properties are not yet well understood. Using first-principles electronic structure methods, we calculated the elastic properties of Ni3C, Ni2C and NiC, as well as changes in electronic properties under mechanical strain. We observe that the electronic density of states around the Fermi level does not change under the considered strains of up to 1%, which correspond to stresses up to 3GPa. Relative changes in conductivity of Ni3C range up to maximum values of about 10%.
Keywords: nickel; carbides; thin films; density functional theory; electronic structure; first-principles calculations; transport theory; electrical conductivity; piezoresistivity; Boltzmann theory
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Physical Review B 95(2017), 024113
DOI: 10.1103/PhysRevB.95.024113
Cited 8 times in Scopus -
WWW-Beitrag
https://arxiv.org/abs/1604.00328: https://arxiv.org/pdf/1604.00328
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