First-principle calculations of the bulk properties of 4d transition metal carbides and nitrides in the rocksalt, zincblende and wurtzite structures
TL;DR: In this article, the bulk properties and stability of the entire series of group 4d transition metal carbides and nitrides are reported. And the theoretical calculations were carried out within local density approximation and generalized gradient approximation using the Perdew, Burke and Ernzerhof exchange correlation functional.
About: This article is published in Diamond and Related Materials.The article was published on 2011-02-01. It has received 61 citations till now. The article focuses on the topics: Local-density approximation.
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TL;DR: In this paper, the lattice constants, cohesive energies, and bulk moduli of 64 solids using six functionals, representing the local, semi-local, and hybrid DFAs on the first four rungs of Jacob's ladder.
Abstract: Accurate and careful benchmarking of different density-functional approximations (DFAs) represents an important source of information for understanding DFAs and how to improve them. In this work we have studied the lattice constants, cohesive energies, and bulk moduli of 64 solids using six functionals, representing the local, semi-local, and hybrid DFAs on the first four rungs of Jacob’s ladder. The set of solids considered consists of ionic crystals, semiconductors, metals, and transition-metal carbides and nitrides. To minimize numerical errors and to avoid making further approximations, the full-potential, all-electron FHI-aims code has been employed, and all the reported cohesive properties include contributions from zeropoint vibrations. Our assessment demonstrates that current DFAs can predict cohesive properties with mean absolute relative errors of 0.6% for the lattice constant and 6% for both the cohesive energy and the bulk modulus over the whole database of 64 solids. For semiconducting and insulating solids, the recently proposed SCAN meta-GGA functional represents a substantial improvement over the other functionals. However, when considering the different types of solids in the set, all of the employed functionals exhibit some variance in their performance. There are clear trends and relationships in the deviations of the cohesive properties, pointing to the need to consider, for example, long-range van der Waals (vdW) interactions. This point is also demonstrated by consistent improvements in predictions for cohesive properties of semiconductors when augmenting GGA and hybrid functionals with a screened Tkatchenko-Scheffler vdW energy term. Submitted to: New J. Phys.
158 citations
TL;DR: In this article, first principles calculations based on density functional theory (DFT) were adopted to investigate the stability, elastic constants, hardness, Debye temperature and mechanical anisotropy properties of Y-C binary compounds.
150 citations
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25 Apr 2019
TL;DR: In this paper, a thorough treatment of ultra-high temperature materials with melting points around or over 2500 °C is presented, which can be applied in various engineering devices and environmental conditions in the wide range from cryogenic to ultra high temperatures, on the basis of the latest updates in the field of physics, chemistry, nanotechnology, materials science and engineering.
Abstract: The work represents a thorough treatment of ultra-high temperature materials with melting points around or over 2500 °C. The second volume included physical (structural, thermal, electromagnetic, optical, mechanical and nuclear) and chemical (binary, ternary and multicomponent systems, solid-state diffusion, wettability, interaction with chemicals, gases and aqueous solutions) properties of refractory carbide materials: tantalum carbides (monocarbide TaC1–x and semicarbide a/b-Ta2±xC), hafnium monocarbide HfC1–x, niobium carbides (monocarbide NbC1–x and semicarbide a/b/c-Nb2±xC) and zirconium monocarbide ZrC1–x. It will be of interest to researchers, engineers, postgraduate, graduate and undergraduate students alike. The reader/user is provided with the full qualitative and quantitative assessment for the materials, which could be applied in various engineering devices and environmental conditions in the wide range from cryogenic to ultra-high temperatures, on the basis of the latest updates in the field of physics, chemistry, nanotechnology, materials science and engineering.
106 citations
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TL;DR: In this article, the authors reported results from ab initio calculations with density functional theory on three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3D transition metal nitrides.
Abstract: We report systematic results from ab initio calculations with density functional theory on three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d transition metal nitrides. We computed lattice constants, elastic constants, their derived moduli and ratios that characterize mechanical properties. Experimental measurements exist in the literature of lattice constants for rs-ScN, rs-TiN and rs-VN and of elastic constants for rs-TiN and rs-VN, all of which are in good agreement with our computational results. Similarly, computed Vickers hardness (HV) values for rs-TiN and rs-VN are consistent with earlier experimental results. Several trends were observed in our rich data set of 30 compounds. All nitrides, except for zb-CrN, rs-MnN, rs-FeN, cc-ScN, cc-CrN, cc-NiN and cc-ZnN, were found to be mechanically stable. A clear correlation in the atomic density with the bulk modulus (B) was observed with maximum values of B around FeN, MnN and CrN. The shear modulus, Young’s modulus, HV and indicators of brittleness showed similar trends and all showed maxima for cc-VN. The calculated value of HV for cc-VN was about 30 GPa, while the next highest values were for rs-ScN and rs-TiN, about 24 GPa. A relation (HV/ 2 D ) between HV and Debye temperature ( D) was investigated and verified for each structure type. A tendency for anti-correlation of the elastic constant C44, which strongly influences stability and hardness, with the number of electronic states around the Fermi energy was observed. (Some figures may appear in colour only in the online journal)
92 citations
21 Oct 2016
TL;DR: In this paper, key physical properties of transition metal carbides are compiled with emphasis on its chemical bonding, a careful description of the C-Nb phase diagram, the phases formed and the crystal structures.
Abstract: Transition metal carbides are interesting materials with a singular combination of properties, such as high melting points, high hardness, good transport properties and relatively low costs, which makes them excellent candidates for several technological applications. The possible applications of NbC carbide remained unexplored as it was in the past expensive and available in limited volumes. In order to guide investigations of the applicability of NbC, a deeper understanding of the physical properties of this carbide is fundamental. In this review paper, key physical properties of NbC are compiled with emphasis on its chemical bonding, a careful description of the C-Nb phase diagram, the phases formed and the crystal structures. Thermal properties are discussed and correlated with the intrinsic and extrinsic features of NbC. Finally, elastic properties are discussed.
62 citations
Cites background from "First-principle calculations of the..."
...The electronic structure of the transition metal carbides was extensively studied in [38] and in several other papers [39–42]....
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References
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TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Abstract: Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif
146,533 citations
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Abstract: The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.
57,691 citations
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Abstract: A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.
51,059 citations
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01 May 1971
2,937 citations
"First-principle calculations of the..." refers background in this paper
...Presently, interest is also developing within the microelectronic industry for the use of TMCNs especially NbN as an electrically conducting barrier, since it has a high superconducting critical temperature (Tc about 20 K) [8]....
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...g Ref [8]....
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TL;DR: In this paper, the authors derived a general equation for the variation of the quantity,, in a homogeneous gravitating layer with an arbitrary gradient of temperature, and discussed the parameters of this equation in terms of the experimental and theoretical relations for solids.
Abstract: The observed variation of the seismic velocities with depth, below the crust, is examined with reference to the variation to be expected in a homogeneous medium. A general equation is derived for the variation of the quantity, , in a homogeneous gravitating layer with an arbitrary gradient of temperature. The parameters of this equation are then discussed in terms of the experimental and theoretical relations for solids. The principal parameter is (∂KT/∂P)T, the rate of change of isothermal incompressibility with pressure, which can be found for large compressions from Bridgman's measurements. Comparison of observed and expected rates of variation of ϕ throughout the Earth's interior leads to conclusions regarding homogeneity and, with a larger uncertainty, to estimates of temperature.
A shadow zone at a depth of about 100 km, as suggested by Gutenberg, may be accounted for by a gradient of temperature of about 6°/km in a homogeneous layer of ultrabasic rock. Between depths of about 900 and 2,900 km, the mantle appears to be substantially uniform, and at a relatively uniform temperature of the order of several thousand degrees. Between about 200 and 900 km, the rate of rise of velocity is too great for a homogeneous layer, and indicates a gradual change of composition, or of phase, or both. New phases are required to account for the high elasticity of the deeper part of the mantle (below 900 km), and it is suggested that, beginning at about 200 to 300 km, there is a gradual shift toward high-pressure modifications of the ferro-magnesian silicates, probably close-packed oxides, with the transition complete at about 800 to 900 km. There may also be a concentration of alumina, lime, and alkalis toward the upper part of the mantle, in and above the transitional layer but below the crust, existing in minerals of high elasticity such as garnets and jadeites. The transitional layer appears to hold the key to a number of major geophysical problems.
The velocities in the core and inner core are also reviewed. The inner core is most simply interpreted as crystalline iron, the outer part as liquid iron, perhaps alloyed with a small fraction of lighter elements. The density and compressibility of iron at high pressures are estimated with the aid of the experimental compressions of the alkali metals; the central density is found to be about 15. Several other recent proposals regarding the crust are discussed.
2,142 citations