First-principles calculation of the adhesion work, fracture toughness and tensile behavior of the Fe/MCs (M = Nb and Ta) interfaces by two different optimization methods

Chen, Lu; Li, Yefei; Zhao, Zilong; Zheng, Qiaoling; Yi, Danhui; Li, Xiuqing; Peng, Jianhong; Sun, L.

doi:10.1016/j.chemphys.2021.111193

Cited by 13 publications

(3 citation statements)

References 39 publications

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“…Adhesion work (Wad) is defined as the reversible work of energy required to separate an interface into two free surfaces, which is used as a measure of the interface bonding strength [16]. The higher the Wad is, the stronger the interface is and the more stable the structure is.…”

Section: Resultsmentioning

confidence: 99%

First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe

Shao

et al. 2023

Materials Letters

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Section: Resultsmentioning

confidence: 99%

First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe

Shao

et al. 2023

Materials Letters

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“…Work of adhesion represents the energy required to separate the interface into two free surfaces per unit area. The higher the work of adhesion, the stronger the mechanical integrity of the interface [15]. For the Ag/Ni interface, W ad can be calculated as follows [16]:…”

Section: Work Of Adhesion and Interface Energy Of Different Interfacesmentioning

confidence: 99%

First-principles study of stability and electronic structural properties of Ag/Au/M (Cu, Ni) interface

Hu,

Ma,

Xie

et al. 2024

Mater. Res. Express

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This study investigated the interface energy, work of adhesion, and electronic structural properties at the Ag/Au/M(Cu,Ni) interface, employing the first-principles method based on density functional theory. First, the structures of various binary and ternary interfaces were optimized. Subsequently, the total density of states (TDOS), partial density of states (PDOS), charge distribution, and bonding characteristics of these interfaces were investigated. Additionally, the interface energy and work of adhesion of these interfaces were calculated. The results indicated that the Ag/Au/Ni interface exhibited higher stability and bonding strength compared to the Ag/Au/Cu interface. The contribution of the PDOS of atoms at the Ag/Au/M(Cu,Ni) interface to the TDOS can be primarily attributed to d-orbital electrons, while s- and p-orbit electrons had minimal influence on PDOS. Notably, d-d orbital hybridization emerged between the d-orbit electrons in Cu and Ni atoms and those in Ag and Au atoms, enhancing structural stability. Two distinct peaks in the TDOS of Ag/Ni, Au/Ni, and Ag/Au/Ni interfaces appeared near the Fermi level, corresponding to d-d orbital hybridization involving Ni, Ag, and Au atoms. At the Ag/Au/Cu and Ag/Au/Ni interfaces, resonance peaks corresponding to the s and p orbits of Ag and the s and p orbits of Au, as well as the d orbits of Ag and Au, indicated the presence of a relatively strong metallic bond between Ag and Au atoms. Furthermore, the Ag/Ni and Au/Ni systems exhibited greater average electron transfer compared to the Ag/Cu and Au/Cu systems. Moreover, atomic bond lengths at the Ag/Au/Ni interface were significantly less than those at the Ag/Au/Cu interface, indicating higher stability of the Ag/Au/Ni interface compared to the Ag/Au/Cu interface.

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“…Increasing technological needs and their corresponding developments lead to important discoveries in the field of materials (Fernandes et al, 2018). In the industry, efforts are being made to increase the service life of materials by improving their surface properties, wear resistance, corrosion and oxidation resistance and friction properties (Kan et al, 2018;Chen et al, 2021aChen et al, , 2021bErdoğan, 2019;Okay et al, 2010;Günen et al, 2023aGünen et al, , 2023bGünen et al, , 2023c. For this purpose, creating a hard and thin film coating on the surface is a good option (Karamış and Yıldızlı, 2010;Okay et al, 2010).…”

Section: Introductionmentioning

confidence: 99%

Kutu Sementasyon Tekniğiyle GGG70 Küresel Grafitli Dökme Demir Yüzeyine Kaplanan NbC Tabakasının Özelliklerine Kaplama Sıcaklığın Etkisin İncelenmesi

DAL

2023

Journal of Materials and Mechatronics: A

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Nodular Graphite Cast Irons stand out with their high castability, high strength, vibration damping and high loading capacity. With today's technologies, the surface properties of materials can be improved by coating them with various methods and high-performance engineering materials can be obtained. Pack Cementation Technique is preferred among coating methods due to its relatively lower cost and applicability. In this study, it was aimed to coat NbC on the surface of GGG70 Nodular Graphite Cast Iron using the Pack Cementation Technique at 900 °C, 1000 °C and 1100 °C for 6 hours. The effect of temperature on the properties of the resulting coating layers was investigated. For this purpose, the surface morphologies of the samples were examined and their fracture toughness and hardness values were obtained. Coating morphologies were examined by XRD, optical microscope and SEM analysis and changes in coating structure and thickness were obtained. When the results were examined, it was determined that the coating thickness increased with the increase in coating temperature, but the intensity of the -Fe phase first decreased and then increased. Accordingly, it was observed that the fracture toughness value of the coatings first increased and then decreased slightly. Microhardness values increased approximately 5 times in the coating areas.

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First-principles calculation of the adhesion work, fracture toughness and tensile behavior of the Fe/MCs (M = Nb and Ta) interfaces by two different optimization methods

Cited by 13 publications

References 39 publications

First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe

First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe

First-principles study of stability and electronic structural properties of Ag/Au/M (Cu, Ni) interface

Kutu Sementasyon Tekniğiyle GGG70 Küresel Grafitli Dökme Demir Yüzeyine Kaplanan NbC Tabakasının Özelliklerine Kaplama Sıcaklığın Etkisin İncelenmesi

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