scholarly journals 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

Coatings ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 66
Author(s):  
Miao Wang ◽  
Gang Liu ◽  
Min Huang ◽  
Yabo Fu ◽  
Changhong Lin ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Fracture Toughness ◽  
First Principles ◽  
Good Combination ◽  
Work Of Adhesion ◽  
Interface Model ◽  
First Principles Calculations ◽  
Interfacial Stability ◽  
Interface Models ◽  
Interfacial Characteristics

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.

A comparative study on heterogeneous nucleation and mechanical properties of the fcc-Al/L12-Al3M (M = Sc, Ti, V, Y, Zr, Nb) interface from first-principles calculations

2021 ◽  
Author(s):  
Yu Liu ◽  
Jin-Chuan Wen ◽  
Xie-Yi Zhang ◽  
Yuan-Chun Huang
Keyword(s):  
Mechanical Properties ◽  
Comparative Study ◽  
Heterogeneous Nucleation ◽  
First Principles ◽  
Lattice Misfit ◽  
Electronic Interaction ◽  
First Principles Calculations ◽  
Interfacial Stability

The heterogeneous nucleation and mechanical properties of fcc-Al/L12-Al3M(M = Sc, Ti, V, Y, Zr, Nb) interfaces were compared. The contributions of interfacial lattice misfit and electronic interaction to the interfacial stability are detailed.

scholarly journals Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Sahib Hasan ◽  
Khagendra Baral ◽  
Neng Li ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Physical Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculations ◽  
Chalcogenide Semiconductors ◽  
Optical And Mechanical Properties ◽  
Very Large Database ◽  
Unique Composition ◽  
Fundamental Physical

AbstractChalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

scholarly journals Fabrication of Ti3AlC2/Al2O3 nanocomposite by a novel method

2011 ◽  
Vol 43 (3) ◽  
pp. 289-294 ◽  
Author(s):  
J. Zhu ◽  
L. Ye ◽  
F. Wang
Keyword(s):  
Mechanical Properties ◽  
Fracture Toughness ◽  
Hot Pressing ◽  
Reaction Path ◽  
Raw Materials ◽  
High Energy ◽  
Good Combination ◽  
High Energy Milling ◽  
Al2o3 Composite ◽  
Novel Method

A Ti3AlC2/Al2O3 nanocomposite was synthesized using Ti, Al, C and TiO2 as raw materials by a novel combination of high-energy milling and hot pressing. The reaction path of the 3Ti-8C-16Al-9TiO2 mixture of powders was investigated, and the results show that the transitional phases TiC, TixAly and Al2O3 are formed in high-energy milling first, and then TixAly is transformed to the TiAl phase during the hot pressing. Finally, a reaction between TiC and TiAl occurs to produce Ti3AlC2 and the nanosized Ti3AlC2/Al2O3 composite is synthesized. The Ti3AlC2/Al2O3 composite possessed a good combination of mechanical properties with a hardness of 6.0 GPa, a flexural strength of 600 MPa, and a fracture toughness (K1C) of 5.8 MPa?m1/2. The strengthening and toughening mechanisms were also discussed.

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

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