Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix

Nayak, Ganesh Kumar; Popov, Maxim N.; Holec, David

doi:10.1016/j.surfcoat.2021.127491

Cited by 5 publications

(8 citation statements)

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“…In fact, the MXene exhibits higher thermal stability than anticipated based on previous studies. , Many factors such as the MAX precursor, synthesis route, morphology, lateral size, defects, and defects’ concentration might have a significant effect on the MXene thermal stability and phase transformation. For example, the applied pressure can perhaps lower the diffusion rate in MXene . Moreover, the confined conditions of pressure and limited volume due to few-layered MXene being compressed between alumina grains may be beneficial for impeding its transformation to TiC x .…”

Section: Resultsmentioning

confidence: 99%

“…For example, the applied pressure can perhaps lower the diffusion rate in MXene. 78 Moreover, the confined conditions of pressure and limited volume due to few-layered MXene being compressed between alumina grains may be beneficial for impeding its transformation to TiC x . Another factor that may impede the transformation is the presence of the retained termination ions (Figure 3).…”

Section: Resultsmentioning

confidence: 99%

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MXene-Based Ceramic Nanocomposites Enabled by Pressure-Assisted Sintering

et al. 2022

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As MXenes become increasingly widespread, approaches to utilize this versatile class of 2D materials are sought. Recently, there has been growing interest in incorporating MXenes into metal or ceramic matrices to create advanced nanocomposites. This study presents a facile approach of mixing MXene with ceramic particles followed by pressure-assisted sintering to produce bulk MXene/ceramic nanocomposites. The effect of MXene addition on the densification behavior and properties of nanocomposites was explored through the Ti3C2T z /alumina model system. We discovered that the presence of MXene altered the densification behavior and significantly enhanced the densification rate at low temperatures. In-depth microstructural characterization showed a homogeneous distribution of Ti3C2T z MXene at the alumina grain boundaries. The Ti3C2T z /alumina nanocomposites exhibited electrical conductivity but reduced hardness. We also demonstrated that using multilayered Ti3C2T z as a precursor can produce composites with plate-like TiC x morphology. This work provides a conceptual approach for utilizing the diversity and versatility of MXenes in creating tunable advanced nanocomposites.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

MXene-Based Ceramic Nanocomposites Enabled by Pressure-Assisted Sintering

et al. 2022

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“…Diffusion plays an important role in the properties of solids which governs the kinetics of microstructural changes and processes of mass transport. Titanium nitride (TiN) and its alloys with various impurities have proved promising in the market 1 – 4 . Several diffusional processes can arise in these alloys and thus influence their mechanical performance, mainly at elevated temperatures.…”

Section: Introductionmentioning

confidence: 99%

“…And also, the impurity alloy Ta and Nb 2 in TiN has been reported recently. Similarly, Yttrium has shown enhanced oxidation resistance, and hardness 15 , alloying of Zr has significantly improved the adhesive strength of TiN-based coatings to the substrate 16 , Cr and Hf have emerged as alloying elements for the higher wear resistance, and hardness 17 – 19 , alloying of V is a possible candidate for self-lubricant coatings 4 ,…”

Section: Introductionmentioning

confidence: 99%

“…Because the B1-TiN structure contains one sub-lattice of Ti and another one of N, the diffusion behavior of TMIs could possibly be different than single metal host lattice. There are studies on diffusion on Ti in TiN 1 , 3 , 4 , Ti in AlN 9 , V in TiN 4 , V in VAlN 32 , Ni in TiN 33 , Cu in TiN 34 – 36 , but this is not the whole picture of TMIs diffusion database in energies.…”

Section: Introductionmentioning

confidence: 99%

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Impact of d-states on transition metal impurity diffusion in TiN

Nayak

Holec

Zelený

2023

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In this work, we studied the energetics of diffusion-related quantities of transition-metal impurities in TiN, a prototype ceramic protective coating. We use ab-initio calculations to construct a database of impurity formation energies, vacancy-impurity binding energies, migration, and activation energies of 3d and selected 4d and 5d elements for the vacancy-mediated diffusion process. The obtained trends suggest that the trends in migration and activation energies are not fully anti-correlated with the size of the migration atom. We argue that this is caused by a strong impact of chemistry in terms of binding. We quantified this effect for selected cases using the density of electronic states, Crystal Orbital Hamiltonian Population analysis, and charge density analysis. Our results show that the bonding of impurities in the initial state of a diffusion jump (equilibrium lattice position), as well as the charge directionality at the transition state (energy maximum along the diffusion jump pathway), significantly impact the activation energies.

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