First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Li, Tengfei; Liu, Tianmo; Wei, Hongmei; Hussain, Shahid; Wang, Jinxing; Zeng, Wen; Peng, Xianghe; Wang, Zhongchang

doi:10.1016/j.apsusc.2015.07.189

Cited by 29 publications

(7 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Generally, the model with larger W ad and smaller interfacial distance will be more stable. This phenomenon has been discussed in previous interface research such as Fe/WC, 49 TiN/VN, 50 TiN/AlN, 51 and ZrN/TiN 52 . Therefore, TL site with smaller equilibrium interfacial distance is the most stable interface geometry and may be preferred atomic stacking sequence during lattice growth.…”

Section: Interfaces Properties Of Crn(200)/ni(111)mentioning

confidence: 61%

“…This phenomenon has been discussed in previous interface research such as Fe/ WC, 49 TiN/VN, 50 TiN/AlN, 51 and ZrN/TiN. 52 Therefore, TL site with smaller equilibrium interfacial distance is the most stable interface geometry and may be preferred atomic stacking sequence during lattice growth. The electronic properties and bonding nature near the interface of TL site with 1.9-Å interfacial distance will be investigated and discussed.…”

Section: Adhesion Energymentioning

confidence: 66%

See 1 more Smart Citation

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

Zhang

Chen

et al. 2020

Surface & Interface Analysis

View full text Add to dashboard Cite

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.

show abstract

Section: Interfaces Properties Of Crn(200)/ni(111)mentioning

confidence: 61%

Section: Adhesion Energymentioning

confidence: 66%

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

Zhang

Chen

et al. 2020

Surface & Interface Analysis

View full text Add to dashboard Cite

show abstract

“…The PbSe(200)/Si(100) and PbSe(220)/Si(100) interface structures were constructed as shown in Figure , which contain five layers of Pb, Se atoms and nine layers of Si atoms. For the sputtered PbSe polycrystalline thin films, the interface energy ( E interface hkl ) between PbSe(200), PbSe(220), and Si(100) substrate can be calculated as , where E surface PbSe hkl and E surface Si 100 denote the surface energy of the PbSe(hkl) slab and Si(100) slab, respectively; W PbSe / Si hkl/100 is the adhesion work of the PbSe(hkl) and Si(100) interface, which can be calculated as W PbSe / Si hkl/100 = ( E slab PbSe hkl + E slab Si 100 – E PbSe / Si hkl/100 )/ A PbSe / Si hkl/100 ; here, E slab PbSe hkl and E slab Si 100 represent the total energy of the PbSe(hkl) slab and Si(100) slab, respectively, while E PbSe / Si hkl/100 denotes the total energy of the PbSe(hkl)/Si(100) interface system and A PbSe / Si hkl/100 is the interface area. As seen from Table , the interface energy of the PbSe(200)/Si(100) interface structure (4.017 J·m –2 ) is much lower than the PbSe(220)/Si(100) interface structure (12.918 J·m –2 ), indicating that PbSe(200) is the preferred growth plane when the interface energy minimization dominates the total free energy variation, i.e., Δ E interface > Δ E surface and Δ E strain .…”

Section: Results and Discussionmentioning

confidence: 99%

Interface and Strain Energy Revolution Texture Map To Predict Structure and Optical Properties of Sputtered PbSe Thin Films

Sun

Gao

Pang

et al. 2015

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

The preferred growth orientation of the sputtered lead selenide (PbSe) thin films on Si(100) substrates was thermodynamically simulated and calculated on the basis of the density functional theory. The results showed that the total free energy variation during the grain growth is dominated by the interface and strain energy minimization under certain conditions, indicating that the preferred growth orientation and related optical properties of the PbSe thin films can be effectively modified by these two energy variations. Thermodynamically, the PbSe[200] and PbSe[220] preferred orientations are obtained when the interface and strain energy minimization dominate the total free energy variation, respectively. A texture map related to the interface and strain energy revolution was obtained, which can be used to predict the structure and optical properties of the sputtered PbSe thin films, and its applicability was confirmed by the real X-ray diffraction and Fourier transform infrared spectroscopy experimental results of four midfrequency sputtered PbSe thin films with designed thickness and microstrain deposited on Si(100) substrates.

show abstract

“…In addition to TiN coatings, other two-component nitride coatings are also used for corrosion protection, such as CrN [35,[38][39][40][41][42][43][44][45][46][47][48], ZrN [49][50][51], and MoN [52,53].…”

Section: Introductionmentioning

confidence: 99%

Comparison of the Mechanical Properties and Corrosion Resistance of the Cr-CrN, Ti-TiN, Zr-ZrN, and Mo-MoN Coatings

Zhylinski

Vereschaka

et al. 2023

Coatings

View full text Add to dashboard Cite

In this work, the mechanical properties and corrosion resistance of Cr-CrN, Ti-TiN, Zr-ZrN, and Mo-MoN coatings deposited by the physical vapor deposition (PVD) method on Ti-6Al-4V alloy were compared. The phase composition of the coatings, their hardness and fracture resistance in scratch tests were determined, and their structural characteristics were also studied using a scanning electron microscope (SEM) and a transmission electron microscope (TEM). The diffraction spectra were made using an automatic X-ray diffractometer. The value of the adhesive component of the friction coefficient fadh of the pair “coated and uncoated Ti-6Al-4V alloy” was investigated in the temperature range of 20–900 °C. The lowest value of fadh was detected for the Zr-ZrN coating at temperatures below 400 °C, while for the Mo-MoN coating it was observed at temperatures above 700 °C. The polarization curves of the coated and uncoated samples were performed in a 3% aqueous NaCl solution. The level of corrosion of the Ti-6Al-4V alloy samples with Cr-CrN, Ti-TiN, Zr-ZrN, and Mo-MoN coatings was evaluated using the Tafel extrapolation method, the iteration method, and the polarization resistance method. The results obtained with these methods indicate that the Zr-ZrN coated sample has the best corrosion resistance in the 3 wt.% NaCl solution, with a corrosion current density of 0.123 μA/cm2.

show abstract

First-principles calculations of the twin boundary energies and adhesion energies of interfaces for cubic face-centered transition-metal nitrides and carbides

Cited by 29 publications

References 40 publications

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

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

Interface and Strain Energy Revolution Texture Map To Predict Structure and Optical Properties of Sputtered PbSe Thin Films

Comparison of the Mechanical Properties and Corrosion Resistance of the Cr-CrN, Ti-TiN, Zr-ZrN, and Mo-MoN Coatings

Contact Info

Product

Resources

About