The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

Li, Yefei; Gao, Yimin; Xiao, Bing; Min, Ting; Yang, Ying; Ma, Shengqiang; Yi, Dawei

doi:10.1016/j.jallcom.2011.02.009

Cited by 254 publications

(84 citation statements)

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“…The more negative ΔHr implies more stable phase to be formed. Our calculated results of the relative binary carbides are presented in Table 1, together with available theoretical and experimental data [15,20,[33][34][35][36][37][38][39]. Form Table 1, the lattice parameters and formation energies of relative binary carbides show a good agreement with other theoretical and experimental values in Refs.…”

Section: Advances In Engineering Research Volume 121supporting

confidence: 79%

“…Form Table 1, the lattice parameters and formation energies of relative binary carbides show a good agreement with other theoretical and experimental values in Refs. [15,20,[33][34][35][36][37][38][39], indicating the reliability of this work. Note that the subscripts a-m represent the data from Refs.…”

Section: Advances In Engineering Research Volume 121mentioning

confidence: 53%

“…Therefore, the information on the stability and structure of M23C6 carbides, as well as the corresponding mechanical and thermodynamic properties, is very helpful to deeply understand the mechanism of fatigue crack initiation. Since the observation of γ-M23C6 carbides [7], the properties of γ-M23C6 binary phases had been systemically studied [8][9][10][11][12][13][14][15][16][17][18][19][20][21]. The structural, mechanical and electronic properties of Cr23C6 were reported by Jiang [10].…”

Section: Introductionmentioning

confidence: 99%

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Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles

Yi¹,

Xu²,

Xia³

et al. 2017

Proceedings of the 2017 2nd International Conference on Advances in Materials, Mechatronics and Civil Engineering (ICAMMCE 2017

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Abstract. The structural and electronic properties of (Cr, M)23C6 (M = Fe, Mo) with a full composition range of Cr/M ratio were carried out by first-principles calculations. The phase stability was investigated by calculating the reaction energy. Results reveal that Cr22FeC6, Cr21Fe2C6, Cr20Fe3C6, Cr21Mo2C6 and Cr20Mo3C6 are the stable phases. Alloying element Fe and Mo prefer to occupy the 4a and 8c sites of Cr23C6 carbides, respectively. Then the stabilized mechanism by alloying elements in Cr23C6 carbides was explored by employing the charge density difference. It provides the explanation that the high stability of Cr22FeC6 and Cr21Mo2C6 is mainly attributed to the strengthening of covalent bonds between the 8c and 32f sites. IntroductionNi-based superalloys are widely used in hot section parts of aircraft engines because of their superior creep strength and thermo mechanical fatigue properties [1,2]. At high temperatures, owing to alternating stress, fatigue related failure becomes one of the primary failure modes for Ni-based superalloys in the hot section structures [3]. According to experimental observations, M23C6-type carbides are principle sites for fatigue crack initiations [4][5][6]. The previous study proposed that the precipitation of M23C6 carbides result in the formation of grain bound serrations [5]. It was also found by scanning electron microscopy that the fatigue cracks followed the continuous film of M23C6 carbides at the grain boundaries [6]. These facts indicate that M23C6 carbides have crucial effects on the formation of fatigue crack. Therefore, the information on the stability and structure of M23C6 carbides, as well as the corresponding mechanical and thermodynamic properties, is very helpful to deeply understand the mechanism of fatigue crack initiation. Since the observation of γ-M23C6 carbides [7], the properties of γ-M23C6 binary phases had been systemically studied [8][9][10][11][12][13][14][15][16][17][18][19][20][21]. The structural, mechanical and electronic properties of Cr23C6 were reported by Jiang [10]. The phase stability of M23C6(M = V, Cr, Mn, Fe, Co, Ni) was discussed by Medvedeva [22]. However, M23C6-type carbides in multi-component alloys contain more than one metallic element. Generally, Cr23C6 can dissolve Fe, Mo, or W atoms and form complex γ-(Cr, M)23C6 phases [23]. Xie et al. [8,9] explored several compounds of γ-(Cr, M)23C6 (M = Fe, W, Ni) phases and found that Fe atoms preferred to substitute for Cr at 4a site and then 8c site of Cr23C6 phase. To simulate more substitution situations, Han et al.[24] studied γ-Cr23C6 compounds with each of the four metal Wyckoff sites being occupied in turns by Fe atoms. The obtained substitution sequence was 4a, 8c, 48h and 32f. Recently, the site preference of γ-(Cr, M)23C6 (M = Mo, W; x = 0-3) phases was investigated and Cr21M2C6 (M = Mo, W) was found to be the most stable phase [23]. However, the affecting status of higher concentration of typical alloying elements in Cr23C6 carbides (e.g., Fe, Mo.) is still scarcely studied...

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Section: Advances In Engineering Research Volume 121supporting

confidence: 79%

Section: Advances In Engineering Research Volume 121mentioning

confidence: 53%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles

Yi¹,

Xu²,

Xia³

et al. 2017

Proceedings of the 2017 2nd International Conference on Advances in Materials, Mechatronics and Civil Engineering (ICAMMCE 2017

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“…18 GPa which is consistent with the values of hardness obtained from the Vicker indentation in literature [174,177].…”

Section: Dsi Tests With Berkovich Indenter Tipsupporting

confidence: 91%

Determining the elastic-plastic properties of metallic materials through instrumented indentation

Chang¹

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AgradecimientosPrimero, me gustaria agradecer a mis supervisores. Me gustaría expresar mi máximo aprecio hacia mi supervisor Dr. J. Ruiz-Hervias por guiarme y ayudarme durante estos años en el laboratorio. He aprendido de él, no solo en lo estrictamente académico, si no en su generosidad y en su mente positiva hacia la vida. Además, también quería agradecer a mi co-supervisor Dr. M. A. Garrido. Él ha jugado un papel muy significante en el inicio de mi vida académica. Sus ideas y su entusiasmo siempre me inspiraron y me motivaron. Sin su paciencia y su ayuda, nunca hubiera acabado esta tesis. ResumenEn los últimos años, y asociado al desarrollo de la tecnología MEMS, la técnica de indentación instrumentada se ha convertido en un método de ensayo no destructivo ampliamente utilizado para hallar las características elástico-plásticas de recubrimientos y capas delgadas, desde la escala macroscópica a la microscópica. Sin embargo, debido al complejo mecanismo de contacto debajo de la indentación, es urgente proponer un método más simple y conveniente para obtener unos resultados comparables con otras mediciones tradicionales. En este estudio, el objetivo es mejorar el procedimiento analítico para extraer las propiedades elástico-plásticas del material mediante la técnica de indentación instrumentada.La primera parte se centra en la metodología llevada a cabo para medir las propiedades elásticas de los materiales elásticos, presentándose una nueva metodología de indentación, basada en la evolución de la rigidez de contacto y en la curva fuerza-desplazamiento del ensayo de indentación. El método propuesto permite discriminar los valores de indentación experimental que pudieran estar afectados por el redondeo de la punta del indentador. Además, esta técnica parece ser robusta y permite obtener valores fiables del modulo elástico.La segunda parte se centra en el proceso analítico para determinar la curva tensión-deformación a partir del ensayo de indentación, empleando un indentador esférico. Para poder asemejar la curva tension-deformación de indentación con la que se obtendría de un ensayo de tracción, Tabor determinó empíricamente un factor de constricción de la tensión () y un factor de constricción de la deformación (). Sin embargo, la elección del valor de  y  necesitan una derivación analítica. Se describió analíticamente una nueva visión de la relación entre los factores de constricción de tensión y la deformación basado en la deducción de la viii ecuación de Tabor. Un modelo de elementos finitos y un diseño experimental se realizan para evaluar estos factores de constricción. A partir de los resultados obtenidos, las curvas tension-deformación extraidas de los ensayos de indentación esférica, afectadas por los correspondientes factores de constricción de tension y deformación, se ajustaron a la curva nominal tensión-deformación obtenida de ensayos de tracción convencionales.En la última parte, se estudian las propiedades del revestimiento de cermet Inconel 625-Cr 3 C 2 que es depositado en el medio de una a...

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“…However, as indicated in Appendix 1, the model requires some knowledge of the Poisson ratio of the materials, which constitute the different layers of the multilayer coating. In the present case, it has been assumed that ν (DLC) = 0.30 [41], ν (CrC) = 0.33 [42], ν (CNiPCr) = 0.31 [43] and ν (NiP) = 0.30 [44].…”

Section: Resultsmentioning

confidence: 99%

A description of the composite elastic modulus of multilayer coated systems

2015

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To cite this version:E.S. Puchi-Cabreraa, M.H. Staia, Alain Iost. A description of the composite elastic modulus of multilayer coated systems. Thin Solid Films, Elsevier, 2015, 583, pp.177-193. 10 The evaluation of the elastic response of coated systems under indentation loading represents a crucial issue, which determines the behavior of such systems under tribological applications. Although a number of models have been proposed in the literature for the description of the change in the composite modulus with indentation depth, as well as for the determination of the elastic modulus of monolayer coatings, only few works address the analysis of multilayer coatings. The present work proposes a general methodology, which allows the modification and extension of the models employed in the analysis of monolayer coatings, for the study of the elastic response of multilayer coatings. Bull for a bilayer coated system. It has been shown that the different models analyzed are able to provide a satisfactory description of the experimental data, although the quality of the fit depends on the number of material parameters involved in each model. The mean square error of the fit is employed for conducting a comparison between the models.

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The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

Cited by 254 publications

References 50 publications

Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles

Effects of Alloying Elements M (M = Fe, Mo) on Phase Stability of Cr23C6 Carbides from First-principles

Determining the elastic-plastic properties of metallic materials through instrumented indentation

A description of the composite elastic modulus of multilayer coated systems

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