Theoretical calculation of adhesion performance and mechanical properties of CrN/α-Fe interface

Shao, Wei; Li, Jun; Shi, Zhijun; Rao, Lixiang; Xing, Xiaolei; Zhou, Yefei; Yang, Qingxiang

doi:10.1016/j.jallcom.2019.151921

Cited by 19 publications

(6 citation statements)

References 43 publications

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“…Figure 12a shows the values of γ int for the M/Cr 2 N group as a function of the chromium chemical potential (µ slab Cr − µ bulk Cr ). Here, the values of γ int are calculated as follows [25,[64][65][66]:…”

Section: Interfacial Energymentioning

confidence: 99%

“…Figure 12a shows the values of γ int for the M/Cr2N group as a function of the chro mium chemical potential (μ slab Cr −μ bulk Cr ). Here, the values of γ int are calculated as follow [25,[64][65][66]: 2) and (3), respectively. Similarly, the values of γ int for the M/V2N group are calculated, and the results are presented in Figure 12b.…”

Section: Interfacial Energymentioning

confidence: 99%

“…Jin et al [24] investigated the behaviors of He atoms and vacancies in TiO/V interface models, theoretically revealing the effect of He bubbles on TiO/V interfaces under radiation conditions. For the metal/TMN systems considered in this work, previous theoretical studies based on DFT focused their attention on interfacial configuration, stability and bonding strength of metals/cubic TMN interfaces, such as α-Fe/CrN [25], Ni/CrN [26], Cu/TiN [27], and Al/VN [28]. However, to the best of our knowledge, little research has been devoted to metal/hexagonal-TMN interfaces, except γ-Fe(111)/Cr 2 N(0001) which is found in high-nitrogen steels [29,30].…”

Section: Introductionmentioning

confidence: 99%

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Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

et al. 2022

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Obtaining detailed information regarding the interfacial characteristics of metal/hexagonal-TMN composites is imperative for developing these materials with optimal mechanical properties. To this end, we systematically investigate the work of adhesion, fracture toughness, and interfacial stability of M/Cr2N and M/V2N interfaces using first-principles calculations. The orientation (0001) of hexagonal phases and (111) of fcc phases are selected as the interface orientations. Accordingly, we construct M/Cr2N interface models by considering 1N, 2N, and Cr terminations of Cr2N(0001), as well as two stacking sequences (top and hollow sites) for the 1N- and 2N-terminated interface models, respectively. The M/V2N interface models are constructed in the same way. The V-terminated Ni/V2N interface is demonstrated to provide a good combination of the work of adhesion, fracture toughness, and interfacial stability. Therefore, the Ni/V2N interface model can be regarded as the preferred configuration among the metal/hexagonal-TMN interface models considered. The present results offer a practical perspective for tailoring the interfaces in metal/hexagonal-TMN composite materials to obtain improved mechanical properties.

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Section: Interfacial Energymentioning

confidence: 99%

Section: Interfacial Energymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

et al. 2022

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“…Shao et al investigated the surface properties of α‐Fe(100), CrN(100), and the interfacial relationship of CrN(100)/a‐Fe(100) by first‐principle method. The density of states and charge density analysis results showed that there are covalent bonds, ionic bonds, and metal bonds in the Fe–Cr and Fe–N interface structures 39 …”

Section: Introductionmentioning

confidence: 99%

“…The density of states and charge density analysis results showed that there are covalent bonds, ionic bonds, and metal bonds in the Fe-Cr and Fe-N interface structures. 39 In this paper, the (200) direction of CrN as well as (111) direction of Ni is chosen purposely due to its preference of atomic packing orientation in many preparation methods, which have been corroborated by the X-ray diffraction. 37,[40][41][42]…”

Section: Introductionmentioning

confidence: 99%

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

Zhang

Chen

et al. 2020

Surface & Interface Analysis

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Atomic structure, adhesion energy, and electronic properties of the bonding nature at CrN(200)/Ni(111) interfacial region are studied by first‐principle calculations based on density functional theory (DFT). A new method for building the heterostructure of CrN(200)/Ni(111) is proposed to solve the large lattice mismatching between CrN(200) and Ni(111) slab. Three models (OT, ST, and TL) with different interface distance are built up, and the total energy for each of them is calculated. Comparing with other stacking sequence, TL sites with 1.9‐Å spacing at the interfacial region shows the biggest value of adhesion energy after geometry relaxation. Furthermore, the contour of charge density, partial charge density of states, and Bader charge values of the TL sites with 1.9‐Å spacing are plotted out and calculated. Results indicate that covalency bonding between Ni and N ions and metallic bonding between Ni and Cr atoms are formed at the interfacial region.

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Study on mechanism of micro-cutting iron-carbon alloys of silicon carbide particles based on molecular dynamics

Li,

Song,

Liu

et al. 2024

Appl. Phys. A

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Theoretical calculation of adhesion performance and mechanical properties of CrN/α-Fe interface

Cited by 19 publications

References 43 publications

Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

Investigation of the Adhesion Strength, Fracture Toughness, and Stability of M/Cr2N and M/V2N (M = Ti, Ru, Ni, Pd, Al, Ag, and Cu) Interfaces Based on First-Principles Calculations

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

Study on mechanism of micro-cutting iron-carbon alloys of silicon carbide particles based on molecular dynamics

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