First-Principle Study on the Stability of Lightly Doped (Nb1–xTix)C Complex Carbides and Their Verification in 1045 Steel

Zhu, Hongli; Zhai, Long; Li, Jiangang; Xiao, Furen

doi:10.1021/acsomega.1c02950

Cited by 4 publications

(7 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In addition, given the wide application of Mo and V in steels and exists of different types of carbides [36][37][38]44,45,48], the data obtained of this nature may provide useful information/direction on phase formation/transition in steel/alloy design as increasingly the first principles calculations data are used in predicting the possible phase transitions in different systems [45,48,49]. The trend between energy and the concentration of SV-Mo is similar to the observation of another published work on applying first-principle study on the stability of lightly doped (Nb1−xTix)C complex carbides and their verification in 1045 steel [49]. In the work, the effect of Ti atoms sequentially replacing zero, three, six, and nine Nb atoms in nonstoichiometric carbides (Nb1−xTix)C is studied, the total energy of (Nb1−xTix)C is found to be correlated to the number of Ti atoms following a general linear As shown in Figure 8, respectively, the bulk formation energy and the formation of the defects decreased with the number of S V-Mo .…”

Section: Discussionmentioning

confidence: 99%

“…These are relevant to understanding the doping effect. In addition, given the wide application of Mo and V in steels and exists of different types of carbides [36][37][38]44,45,48], the data obtained of this nature may provide useful information/direction on phase formation/transition in steel/alloy design as increasingly the first principles calculations data are used in predicting the possible phase transitions in different systems [45,48,49]. The trend between energy and the concentration of S V-Mo is similar to the observation of another published work on applying first-principle study on the stability of lightly doped (Nb1−xTix)C complex carbides and their verification in 1045 steel [49].…”

Section: Discussionmentioning

confidence: 99%

“…The favourable trend of V replacing Mo could potentially offer additional insight/data to the understanding of Mo-related carbides, which is difficult to be observed in full experimentally. This will help unlock some key links of knowledge in phase formation and transformation in advanced alloy design by combing the framework of first principles calculations (detailed data/trend analysis) and thermal dynamic simulations with controlled advanced experiments [39,40,49,53,[55][56][57][58][59][60].…”

Section: Discussionmentioning

confidence: 99%

“…Vanadium-related defects and complex in β-Mo 2 C is systematically studied. The correlation between the first principles calculations data and vanadium doping effect in β-Mo 2 C, the potential phase in Mo-V steel systems [36][37][38][39][40][41] and recent and future works on phase engineering based on first principle calculation [42][43][44][45][46][47][48][49][50] is discussed.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Insight into Point Defects and Complex Defects in β-Mo2C and Carbide Evolution from First Principles

et al. 2022

View full text Add to dashboard Cite

In this paper, first principles method was adopted to investigate the point defects, Vanadium-related defects and defect combinations (vacancy (V), substitutional (S) and/or interstitial (I)) in molybdenum β-Mo2C and explore the use of first principles calculation data in analysing the link between different carbides and the effects of doping elements. Supercell models with different defect types were established and optimized, and the formation energy data of defects was developed. The structure evolution during the optimization process is analysed in detail to establish the main characteristics of changes and the relevant electronic properties. The data for different types of intrinsic defects and combined defects complexes was developed and key results is analysed. The results show that carbon vacancy (VC) is stable but does not inevitably exist in pure β-Mo2C. Interstitial site II is a very unstable position for any type of atoms (Mo, V and C), and analysis of the structure evolution shows that the atom always moves to the interface area near the interstitial site I between two layers. In particular, a C atom can expand the lattice structure when it exists between the layer interfaces. One type of the defects studied, the substitution of Mo with V (designated as ‘SV-Mo’), is the most stable defect among all single point defects. The data for defect complexes shows that the combination of multiple SV-Mo defects in the super cell being more stable than the combination of other defects (e.g., ‘VMo+IC’, ‘SV-Mo+VC’). The data with increasing SV-Mo in (Mo, V)2C system is developed, and typical data (e.g., formation energy) for Mo-rich carbides and V carbides are correlated and the potential of the data in analysing transition of different carbides is highlighted. The relevance of using first principles calculation data in the studying of V-doping and the complex carbides (V- and Mo-rich carbides) evolution in different materials systems and future focus of continuous work is also discussed.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Insight into Point Defects and Complex Defects in β-Mo2C and Carbide Evolution from First Principles

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Moreover, the thermal stabilities of high-performance MOFs were predicted using the annealing process of MD simulations with UFF 36 by the Forcite module 46 incorporated in the Materials Studio 2019 package. 47 The annealing process consists of five cycles from 300 to 1000 K with a time step of 0.5 fs and a total simulation time of 15 ps in the NVT ensemble. Finally, the radial distribution functions (RDFs) 48 of Kr or Xe on top frameworks were also calculated.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Combination of High-Throughput Screening and Assembly to Discover Efficient Metal–Organic Frameworks on Kr/Xe Adsorption Separation

Du,

Xiao,

Wang

et al. 2023

J. Phys. Chem. B

View full text Add to dashboard Cite

Recycling Kr and Xe from used nuclear fuel (UNF) is conducive to regenerating economy and protecting the environment, and it is urgent to screen or design high-performance cutting-edge metal−organic framework (MOF) materials for Kr/ Xe adsorption separation. After grand canonical Monte Carlo (GCMC) simulations of Kr/Xe adsorption separation on 11,000 frameworks in CoRE MOFs (2019), the important structure− adsorption property relationship (SAPR) was induced; that is, the porosity (φ) at 0.30−0.40, LCD/PLD at 1.00−1.49, density (ρ) range between 1.20 and 2.30 g/cm 3 , and PLD at 2.40−3.38 Å can be utilized to screen for high-performance G-MOFs and hMOFs. In addition, the key "genes" (metal nodes and linkers) of MOFs determining the Kr/Xe adsorption separation were data-mined by a machine learning technique, which were assembled into novel MOFs. After comprehensive consideration of thermal stability and the adsorbent performance score (APS), eight promising MOFs on Kr/Xe separation with the APS more than 1290.89 were screened out and assembled, which are better than most of the reported frameworks. Note that the adsorption isotherms of these MOFs on Kr and Xe belong to type I curve with the thermodynamic equilibrium mechanism on Kr/Xe based on the confinement effect. Furthermore, according to the electronic structure calculations of the independent gradient model based on Hirshfeld partition (IGMH) and energy decomposition analysis, it is found that the interactions between guests and frameworks are vdW forces with dominant induction energy (Eind). In addition, the electrostatic potential gradients of frameworks are generally linearly negative correlated with Kr uptakes. Therefore, both the geometrical and electronic structures dominate the adsorption separation performance on Kr/Xe. Interestingly, these eight MOFs are also suitable for the separation of CH 4 /H 2 with considerable selectivities and CH 4 uptakes of up to 2566.67 and 3.04 mmol/g, respectively. Herein, the accurately constructed SAPR and material genomics strategy should be helpful for the experimental discovery of novel MOFs on Kr/Xe separation experimentally.

show abstract

Synthesis and characterization of nano-polycrystal diamonds on refractory high entropy alloys by chemical vapour deposition

Han

Zhi²,

Zeng

et al. 2023

Applied Surface Science

View full text Add to dashboard Cite

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

Cited by 4 publications

References 47 publications

Insight into Point Defects and Complex Defects in β-Mo2C and Carbide Evolution from First Principles

Insight into Point Defects and Complex Defects in β-Mo2C and Carbide Evolution from First Principles

Combination of High-Throughput Screening and Assembly to Discover Efficient Metal–Organic Frameworks on Kr/Xe Adsorption Separation

Synthesis and characterization of nano-polycrystal diamonds on refractory high entropy alloys by chemical vapour deposition

Contact Info

Product

Resources

About