Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Ivanovskiĭ, A. L.

doi:10.1016/j.pmatsci.2011.05.004

Cited by 201 publications

(127 citation statements)

References 329 publications

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“…This abnormal large PR of 1.28 could result in a much larger induced strain in the perpendicular direction and could lead to potential applications on the elastic-related sensing devices, in sharp contrast to the previously reported values with the range from 0.1 to 0.4 in hard materials. 4,27 Another anomalous feature of PR plotted in Figure 2 is that negative PRs occur in certain orientation ranges in Si 3 N 4 and CN 2 . For instance, negative v 12 arises for θ 1 with the range from 32 • to 57 • in Si 3 N 4 when loads applied in XY plane with minimal in-plane negative PR v (12) min (v (12) min = -0.1).…”

Section: B Abnormal Poisson's Ratio In Super-hard Materialsmentioning

confidence: 98%

“…[1][2][3][4] Hardness H describes the capability to which a material resists both the elastic and plastic deformations. The hardness is a complex parameter, which usually relies on elastic and plastic parameters such as the moduli (Young's modulus, bulk modulus and shear modulus), compressibility, ductility and viscosity.…”

Section: Introductionmentioning

confidence: 99%

“…The hardness is a complex parameter, which usually relies on elastic and plastic parameters such as the moduli (Young's modulus, bulk modulus and shear modulus), compressibility, ductility and viscosity. 1, [3][4][5][6][7][8][9][10] Usually, materials with a high bulk modulus tend to elastically resist volume compression, while materials possessing a high Young's modulus tend to elastically resist linear compression. Although there may be correlations among these moduli and the hardness for several particular classes of materials, the study of systematic dependence in super-hard materials is still at the primary stage.…”

Section: Introductionmentioning

confidence: 99%

“…[19][20][21] To our knowledge, the PR in super-hard materials is usually thought to be a positive constant within the range of 0.1∼0.4. 4 The corresponding anisotropy and variability of PR in super-hard materials have not been reported and hence form the main motivation for this work. Furthermore, materials with negative PR, which is an acceptable based on the classical elastic theory for 150 years, 12 has been experimentally demonstrated and could result in significantly enhancements of mechanical properties such as toughness and hardness in many functional materials recently.…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic elasticity and abnormal Poisson’s ratios in super-hard materials

Huang

Chen

2014

AIP Advances

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We theoretically investigated the variable mechanical properties such as Young's modulus, Poisson's ratios and compressibility in super-hard materials. Our tensorial analysis reveals that the mechanical properties of super-hard materials are strongly sensitive to the anisotropy index of materials. In sharp contrast to the traditional positive constant as thought before, the Poisson's ratio of super-hard materials could be unexpectedly negative, zero, or even positive with a value much larger than the isotropic upper limit of 0.5 along definite directions. Our results uncover a correlation between compressibility and hardness, which offer insights on the prediction of new super-hard materials. C

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Section: B Abnormal Poisson's Ratio In Super-hard Materialsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Anisotropic elasticity and abnormal Poisson’s ratios in super-hard materials

Huang

Chen

2014

AIP Advances

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“…Упругая анизотропия (УА) является еще одним важ-ным механическим параметром, связанным с возникно-вением микротрещин в материалах. Существуют раз-личные способы оценки УA кристаллов (обзор [50]), например, с использованием вычисленных констант C i j , которые являются полезными для количественной оцен-ки УА отдельно при сжатии или при сдвиге.…”

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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Borides: Solid‐State Chemistry

Fokwa

2014

Encyclopedia of Inorganic and Bioinorganic Chemistry

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Boron forms compounds with most other elements. In addition to numerous binary and ternary compounds with metals—the true borides—boron forms related compounds with carbon, silicon, nitrogen, phosphorus, arsenic, oxygen, sulfur, and selenium. These related compounds are formed by elements more electronegative than boron and cannot therefore be denoted as borides. They display, however, similar properties and structures as borides, and are, therefore, included in this article. Borides are to some extent related to carbides and nitrides. All three groups of compounds are compounds between small nonmetal and larger metal atoms. They are occasionally denoted interstitial compounds, as the small nonmetal atoms often occupy the interstices between the metal atoms in metal‐rich compounds. In boron‐rich compounds, however, boron octahedra or icosahedra form a continuous three‐dimensional network. Most borides are characterized by high melting points, extreme hardness, brittleness, high chemical stability, and high inertness toward reactive metals. The borides are nonmolecular compounds and knowledge of the crystal structure is consequently of very high importance to characterize a boride phase. The structural principles of mainly the binary and ternary borides are described in this article. There are a total number of at least 1000 binary and ternary borides known at present. The chemical bonding in borides has evident contributions from covalent, ionic as well as metallic bonding, which explains some of the unique properties of the borides. As a rule, phases containing a large proportion of boron are semiconductors, whereas those with a lower proportion of boron are metallic conductors. TiB 2 and MgB 2 (superconductor below 39 K) are good metallic conductors, whereas MeB 6 phases are either semiconductors or metallic conductors depending on the metal. Many theoretical calculations are available, in particular of diborides, including the superconductor MgB 2 . The uses of borides and related compounds are mainly based on their hardness, chemical inertness, and magnetic and electrical properties. A few examples may be mentioned. B 4 C and cubic BN are used as abrasives, B 4 C and hexaborides as surface coatings, and CaB 6 as deoxidation agent in some metallurgical processes. TiB 2 is used in the production of vaporization boats for aluminum. It is also used in the industrial production process for aluminum owing to its high electrical conductivity and inertness toward liquid aluminum. Nd 2 Fe 14 B is, at room temperature, the strongest permanent magnetic material known. Large single crystals of YB 66 are used for monochromating synchrotron radiation.

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Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Cited by 201 publications

References 329 publications

Anisotropic elasticity and abnormal Poisson’s ratios in super-hard materials

Anisotropic elasticity and abnormal Poisson’s ratios in super-hard materials

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

Borides: Solid‐State Chemistry

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