A first-principles study on elastic properties and stability of TixV1-xC multiple carbide

Wang, Xin Hong; Zhang, Min; Ruan, Liqun; Zou, Zhengguang

doi:10.1016/s1003-6326(11)60868-6

Cited by 21 publications

(4 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This approximation was successfully applied by Abadias and co-workers in order to systematically investigate the composition dependence of the structure, elastic, and electronic properties of the Ti 1– x Zr x N system. Other authors have also applied this calculation method with considerable success. − Convergence tests were carried out analyzing the dependence of the plane-wave cutoff energy on the total energy and the Monkhorst–Pack grid of k -points. These tests showed that the parameters used here (see section 2.2) are sufficient to ensure that relative energies converged and that the theoretical results are reliable.…”

Section: Resultsmentioning

confidence: 99%

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

et al. 2013

View full text Add to dashboard Cite

An efficient method of synthesis of the vanadium nitride (VN) at low temperature is evaluated, and a mechanism for the crystallization process is proposed in this paper. From the mixture of ammonium m-vanadate with guanidinium carbonate an intermediate, guanidinium m-vanadate (GmV), is produced. GmV decomposed and underwent interesting structural transformations with increasing temperatures. This process is studied by theoretical (periodic DFT calculations) and experimental ( 51 V MAS NMR, XRD, FTIR, and elemental analysis) methods. It is proposed that GmV is first decomposed into reactive species, then through solid-state transformations it is converted into vanadium oxynitride (VO x N 1−x ) with varying stoichiometry, and, last, GmV transforms itself into crystalline NaCl-type structure vanadium nitride. The DFT calculations show that this transformation is energetically favorable, and the formation of a VO x N 1−x solid solution is feasible.

show abstract

Section: Resultsmentioning

confidence: 99%

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

et al. 2013

View full text Add to dashboard Cite

show abstract

“…Maouche et al [23] analyzed the stability of Ti 1−x Zr x C, Ti 1−x Hf x C and Hf 1−x Zr x C using First-principles approach. Wang et al [24] used First-principles and pseudopotential plane wave methods to study the structure, stability and elastic properties of transition group multicomponent carbides Ti x V 1−x C. The results show that the equilibrium lattice constant of Ti x V 1−x C decreases almost linearly with the increase of vanadium composition. At the same time, vanadium has the potential to increase the hardness of TiC, but it also increases the brittleness of TiC.…”

Section: Microhardness Analysismentioning

confidence: 99%

Improvement properties of laser cladding Ni45-Cr₃C₂ coatings by adding B₄C and V

Yingpeng

Yunlong

2023

Materials Science and Technology

View full text Add to dashboard Cite

By adding B4C and vanadium to Ni45-Cr3C2 powder in a moderate proportion, it is found that B4C will decompose into elements B and C during laser cladding, and the lattice constants of V and Cr elements are similar, which can form (Cr,V)B2 phase with high hardness. According to the first principles calculation of the hardness of (CR1-XVx)B, it can be seen that it shows a trend of increasing first and then decreasing. With the addition of B4C and vanadium, the mechanical properties of the composite coating increase. When the coating composition is Ni45-30Cr3C2-9B4C-15FeV50, the average microhardness, fracture toughness and wear resistance of the composite coating increase by 22.1%, 121.6% and 54.2%, respectively. Highlights Laser cladding composite coatings with different B4C and vanadium were prepared. V and Cr elements have similar lattice constants and can form a (Cr, V)B2 phase with high hardness. The performance of the laser cladding composite coatings increased with the addition of B4C and vanadium.

show abstract

“…Теоретические оценки упругих свойств, полученные, как правило, в разных вариантах теории функционала плотности с использованием приближений локальной плотности (LDA) и обобщенного градиента (GGA) для обменно-корреляционных потенциалов, имеются только для стехиометрического карбида титана TiC 1.0 и представлены в работах [14,[19][20][21][22][23][24][25][26][27][28]. Результаты теоретического расчета упругих констант c i j стехиометрического TiC 1.0 в разных работах отличаются весьма заметно: согласно [14,24,25] c 11 ∼ = 470, c 12 ∼ = 105 и c 44 ∼ = 170 GPa, а по данным [20,21] эти же константы упругой жесткости больше и равны 603−610, 103−124 и 173−181 GPa соответственно. Заметим, что использование в расчетах приближения LDA приводит к большим значениям c i j по сравнению с приближением GGA.…”

Section: Introductionunclassified

Влияние дефектности углеродной подрешетки на упругие свойства кубического карбида титана TiC-=SUB=-y-=/SUB=-

Гусев¹

2021

Физика Твердого Тела

View full text Add to dashboard Cite

Changes in the elastic constants cij of disordered cubic titanium carbide TiCy with an increasing the defectiveness of the carbon sublattice are estimated for the first time. It was found that the deviation of titanium carbide from the stoichiometric composition TiC1.0 leads to a decrease in the elastic stiffness constants cij of disordered TiCy carbide with a simultaneous increase in elastic anisotropy. The distributions of Young's modulus E and Poisson's ratio μ in the (100) plane and the distributions of the shear modulus G in the (100), (110), and (111) planes have been calculated as functions on the crystallographic direction [hkl] and on the relative carbon content y in TiCy carbide. The lowest values of the shear modulus Ghkl for TiCy are observed in the (111) plane.

show abstract

A first-principles study on elastic properties and stability of TixV1-xC multiple carbide

Cited by 21 publications

References 15 publications

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

Improvement properties of laser cladding Ni45-Cr₃C₂ coatings by adding B₄C and V

Влияние дефектности углеродной подрешетки на упругие свойства кубического карбида титана TiC-=SUB=-y-=/SUB=-

Contact Info

Product

Resources

About

A first-principles study on elastic properties and stability of TixV1-xC multiple carbide

Cited by 21 publications

References 15 publications

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

A Combined Experimental and Theoretical Study on the Formation of Crystalline Vanadium Nitride (VN) in Low Temperature through a Fully Solid-State Synthesis Route

Improvement properties of laser cladding Ni45-Cr3C2 coatings by adding B4C and V

Влияние дефектности углеродной подрешетки на упругие свойства кубического карбида титана TiC-=SUB=-y-=/SUB=-

Contact Info

Product

Resources

About

Improvement properties of laser cladding Ni45-Cr₃C₂ coatings by adding B₄C and V