Theoretical study on the stability, elasticity, hardness and electronic structures of W–C binary compounds

Li, Yefei; Gao, Yimin; Xiao, Bing; Min, Ting; Fan, Zijian; Ma, Shengqiang; Xu, Leilei

doi:10.1016/j.jallcom.2010.04.184

Cited by 188 publications

(103 citation statements)

References 67 publications

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“…Besides, the value of B/G is a criterion for justifying the ductility of the material; for tough materials, B/G > 1.75, and for brittle materials, B/G < 1.75. The B/G value (2.6) indicates that AlNi 2 Ti has relatively higher toughness and ductility than common ceramics, such as WC (B/G = 1.37 [67]), SiO 2 (1.39 [68]), TiC (1.41 [69,70]), Al 2 O 3 (1.52 [71]) and ZrO 2 (2.3 [71]). Therefore, the existence of AlNi 2 Ti at the ZTA/Fe interface will benefit the mechanical properties of the composite with considerable certainty.…”

Section: Crystal Parameters and Mechanical Propertiesmentioning

confidence: 99%

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Tang

Gao

et al. 2018

Crystals

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Abstract:In this paper, the electronic, mechanical and thermodynamic properties of AlNi 2 Ti are studied by first-principles calculations in order to reveal the influence of AlNi 2 Ti as an interfacial phase on ZTA (zirconia toughened alumina)/Fe. The results show that AlNi 2 Ti has relatively high mechanical properties, which will benefit the impact or wear resistance of the ZTA/Fe composite. The values of bulk, shear and Young's modulus are 164.2, 63.2 and 168.1 GPa respectively, and the hardness of AlNi 2 Ti (4.4 GPa) is comparable to common ferrous materials. The intrinsic ductile nature and strong metallic bonding character of AlNi 2 Ti are confirmed by B/G and Poisson's ratio. AlNi 2 Ti shows isotropy bulk modulus and anisotropic elasticity in different crystallographic directions. At room temperature, the linear thermal expansion coefficient (LTEC) of AlNi 2 Ti estimated by quasi-harmonic approximation (QHA) based on Debye model is 10.6 × 10 −6 K −1 , close to LTECs of zirconia toughened alumina and iron. Therefore, the thermal matching of ZTA/Fe composite with AlNi 2 Ti interfacial phase can be improved. Other thermodynamic properties including Debye temperature, sound velocity, thermal conductivity and heat capacity, as well as electronic properties, are also calculated.

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Section: Crystal Parameters and Mechanical Propertiesmentioning

confidence: 99%

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Tang

Gao

et al. 2018

Crystals

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“…A good measurement of ω max of a material is provided by its Debye temperature Θ D [66], and thus a change in Θ D upon the layer's transformation into carbide should be a reliable indicator that Equation 1 applies. Table 4 shows literature values of the Debye temperatures of the materials investigated (Θ D of diamond is of 2240 K [65]), as well as the experiments from [61,63] which they have been deduced (as this can substantially change the result [66]). It suggests that differences should appear at least in the Nb/diamond case, where the Debye temperature of the carbide is at least 33 % higher than that of the metal.…”

Section: 3mentioning

confidence: 99%

Thermal boundary conductance between refractory metal carbides and diamond

Monachon

Weber

2014

Acta Materialia

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The Thermal Boundary Conductance (TBC) between thin films of Cr, Mo, Nb and W and diamond substrates has been measured using time domain thermoreflectance before and after a high-vacuum heat treatment at 800 o C for 2 h. While no signs of carbide formation could be detected in as-deposited layers by Scanning Transmission Electron Microscopy Energy Dispersive Xray spectroscopy (STEM-EDX) elemental analysis, the heat treatment led to partial (W, Mo) or full conversion (Cr, Nb) of the film into carbide. The measured TBC values on as-deposited samples of 315, 220, 220 and 205 MWm −2 K −1 measured for, respectively, the Cr, Mo, Nb and W samples, were found to not be significantly altered by the heat treatment.

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“…10, где в качестве примера изображена карта зарядовой плотности валентных со-стояний в плоскости (110) для гексагонального Pt 2 C. Кроме того, видно присутствие металлических взаимо-действий типа Pt−Pt, которые обусловлены околофер-миевскими Pt5d-состояниями, которые определяют ме-таллические свойства данных карбидов. Металличность этих материалов можно оценить численно [67], как f m = 0.026N tot (E F )/n e , где n e = N/V , N -общее число валентных электронов и V представляет собой объем элементарной ячейки. Из данных табл.…”

Section: дв суетин ир шеинunclassified

Электронная структура, механическая и динамическая стабильность гексагональных субкарбидов M-=SUB=-2-=/SUB=-C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, Pt): ab initio расчеты

Suetin¹,

Shein²

2018

Физика Твердого Тела

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Физика твердого тела, 2018, том 60, вып Посредством ab initio расчетов были изучены свойства серии гексагональных (Fe 2 N-подобных) суб-карбидов M 2 C, где M = Tc, Ru, Rh, Pd, Re, Os, Ir, Pt, и рассчитаны их равновесные структурные параметры, электронные свойства, фазовая стабильность, константы упругости, модули сжатия, сдвига и Юнга, сжимаемость, индикатор Пуга, коэффициент Пуассона, индексы упругой анизотропии, а также твердость, температура Дебая, скорости звука, низкотемпературная теплоемкость. На основании полученных данных установлено, что все эти субкарбиды механически устойчивы, однако их энергии формирования E form относительно смеси d-металла и графита положительны. Кроме того, расчет фононных спектров этих субкарбидов показал наличие отрицательных мод, что указывает на их динамическую нестабильность. Таким образом, успешный синтез данных карбидов при нормальных условиях маловероятен.

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Theoretical study on the stability, elasticity, hardness and electronic structures of W–C binary compounds

Cited by 188 publications

References 67 publications

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Thermal boundary conductance between refractory metal carbides and diamond

Электронная структура, механическая и динамическая стабильность гексагональных субкарбидов M-=SUB=-2-=/SUB=-C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, Pt): ab initio расчеты

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