Effect of carbon vacancies on structural and mechanical properties of stable zirconium carbides: A first principles study
TL;DR: By using evolutionary algorithm USPEX, Wang et al. as mentioned in this paper have predicted a number of stable zirconium carbides, including the well-known rocksalt-type stoichiometric ZrC (Fm-3m).
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Abstract: By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric zirconium carbides adopting rocksalt-type structures with ordered carbon vacancies, Zr8C7 (P-1), Zr6C5 (C2/m), Zr5C4 (P-1), Zr3C2 (C2/m), and Zr2C (Fd-3m). The effects of carbon vacancies on structural and mechanical properties are investigated. We highlight that the distribution of carbon vacancies has significant influence on volume, Pugh's ratio, and hardness. We further propose that hardness can be enhanced by replacing carbon vacancies with suitable elements, in particular nitrogen and oxygen.
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Citations
Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?
TL;DR: According to the first-principles calculations, the formation energies of carbon vacancies in MXenes are lower than those in other typical 2D materials including graphene and MoS2, in combination with high migration energies.
104
Defect phases–thermodynamics and impact on material properties
Sandra Korte-Kerzel,Tilmann Hickel,Liam Huber,Dierk Raabe,Stefanie Sandlöbes-Haut,Mira Todorova,Jörg Neugebauer +6 more
TL;DR: Two approaches in materials physics have proven immensely successful in alloy design: thermodynamic and kinetic descriptions for tailoring and processing alloys to achieve a desired microstrategies as discussed by the authors.
51
Effects of vacancies on the mechanical properties of zirconium: An ab initio investigation
TL;DR: In this paper, the authors focus on how the vacancies change the mechanical properties of α-Zr through density functional theory (DFT) calculations, and a wide range of vacancy concentrations from 0.005 to 0.063 (molar fraction) was modeled.
34
312 MAX Phases: Elastic Properties and Lithiation.
Petros-Panagis Filippatos,M. A. Hadi,Stavros-Richard G. Christopoulos,Apostolos Kordatos,Nikolaos Kelaidis,Michael E. Fitzpatrick,Maria Vasilopoulou,Alexander Chroneos +7 more
TL;DR: The density functional theory is used to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases and it is shown that the energy to incorporate one Li atom in Mo3SiC 2, Hf3AlC2, Zr3Al C2, and Zr 3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.
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