Structural and elastic properties of ternary metal nitrides TixTa1−xN alloys: First-principles calculations versus experiments

Djémia, Philippe; Benhamida, M.; Bouamama, Kh.; Belliard, Laurent; Faurie, D.; Abadias, G.

doi:10.1016/j.surfcoat.2012.09.059

Cited by 41 publications

(14 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structure and elastic properties of metastable ternary Ti 1 − x Zr x N alloys were systematically investigated by Abadias et al [27] using thin film growth and ab-initio calculations. The structural and elastic properties of Ti 1 − x Ta x N alloys have been computed by means of first-principles calculations on disordered alloys with the VCA framework and ordered supercells [28]. Trends in formation energies and elastic moduli of ternary transition metal nitrides M 0.5 1 M 0.5 2 N (M 1, 2 = Ti, Zr, Hf, V, Nb or Ta) were systematically studied by Petrman et al [29] by using the plane-wave self-consistent field.…”

Section: Introductionmentioning

confidence: 99%

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

Wang

Shang

et al. 2015

Surface and Coatings Technology

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

Wang

Shang

et al. 2015

Surface and Coatings Technology

View full text Add to dashboard Cite

“…where B S -isentropic bulk modulus. When calculating, it was assumed that most of the values В obtained in works [4,5,[9][10][11][12][13][14][15][16][17][18][19][20][21] belong to the isentropic bulk modulus. This is argued by the fact that in studies of elastic properties priority is given to acoustic and acoustooptic methods [19,20], in which B S is directly determined [26,27].…”

Section: Methodsmentioning

confidence: 99%

“…Values of Debye temperature, volume coefficient of thermal expansion and bulk modulus of TiN at standard conditions established in the works [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] θ D , K α V ×10 -6 , K -1 B, GPa 700 [2] 19 * [4] 245* [4] 272* [4] 294 [18] 780* [3] 22 [5] 257* [9] 275 [14] 296 [5] 799* [4] 23 * [4] 263 [10] 280 [5,15] 302* [9] 809* [3]~25 [3] 264 [11] 283* [4] 311-315* [6] 841* [4] 27 [4,6,7] 265 [12] 289 [16] 318 [19,20] 870 [5] 28 [4,…”

Section: Tablementioning

confidence: 99%

“…It follows from Table 1 that the differences between the minimum and maximum values of Debye temperature θ D are about 20 %, for volume coefficient of thermal expansion α V exceed 32 %, and for bulk modulus B are within 30-43 %. Such differences in the properties of TiN established by different authors [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] can be explained by using various methods of its synthesis and determination of physicochemical parameters. From this it follows that the properties of titanium nitride are more correctly represented not by specific values, but by rather wide ranges of values.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

THERMODYNAMIC, THERMAL AND ELASTIC PROPERTIES OF TITANIUM NITRIDE TiN: COMPARISON OF VARIOUS DATA AND DETERMINATION OF THE MOST RELIABLE VALUES

Kozma

2020

Technology transfer: fundamental principles and innovative tech

View full text Add to dashboard Cite

The analysis of literary data on thermodynamic, thermal and elastic properties of titanium nitride TiN which included values Debye temperature θD, volume coefficient of thermal expansion αV and bulk modulus B under standard conditions is carried out. It has been shown that the known data have a significant spread of values from 20 to 43 %. The 8 most rational variants of optimizing calculations are proposed, which make it possible to reveal the most reliable values of some TiN parameters. At the same time, the minimum and maximum values of θD and αV were used from literary sources, as well as the least contradictory data on isobaric heat capacity Cp, melting temperature Tm.p and density d of TiN. To improve the calculated results, the values of θD(TiN) determined using the methods of Magnus ‒ Lindeman and Debye were also used. The Mayer’s relation was the basic test expression. The obtained values of the bulk modulus were compared with the literature data. This made it possible to distinguish the least and most reliable values of αV and θD, as well as make a refinement correction for the last value. As a result, it was found that under standard conditions, the value of θD(TiN) close to the optimal should be within 746‒769 K, and for its isochoric heat capacity CV ‒ in the range 36.55‒37.19 J/(mol×K). The range of values, after optimization, does not exceed 3 %, unlike the 20 % available in the literature. A more accurate definition of Debye temperature for TiN needs to radically refine the values of its αV and B

show abstract

“…Since the crack size is generally proportional to the grain size, the propensity for crack propagation can also be attenuated by decreasing the size of grains or flaws to the nanoscale [7]. Such nanostructuring can be obtained by developing hard and tough ceramic coatings via the synthesis of nanoscale composites [7][8][9] achieved via many routes [7,[10][11][12][13][14][15]. Fundamental understanding of the origins of toughness is not widely studied, while progress in this area can only be achieved through atomic-and electronic-level understanding of the origins of brittleness vs. ductility.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN

Bouamama

Djémia

Benhamida

2015

J. Phys.: Conf. Ser.

Self Cite

View full text Add to dashboard Cite

View the article online for updates and enhancements. Related contentRelationships between composition and properties of (Cr/Ti)SiN and (Cr/Ti)CN alloys: anab initio study J Houska, J E Klemberg-Sapieha and L Martinu -Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic Souraya Goumri-Said, Haci Ozisik, Engin Deligoz et al. Abstract: First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a 0 and of the single-crystal elastic constants c ij for ternary metal nitrides Ta x Me 1-x N (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for Ta x Me 1-x N alloys in the whole composition range which implies these cubic Ta x Mo 1-x N and Ta x W 1-x N ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c 44 , the Cauchy pressure (c 12 -c 44 ), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline Ta x Me 1-x N alloys considering the special case of an isotropic medium with no crystallographic texture.

show abstract

Structural and elastic properties of ternary metal nitrides TixTa1−xN alloys: First-principles calculations versus experiments

Cited by 41 publications

References 74 publications

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

THERMODYNAMIC, THERMAL AND ELASTIC PROPERTIES OF TITANIUM NITRIDE TiN: COMPARISON OF VARIOUS DATA AND DETERMINATION OF THE MOST RELIABLE VALUES

First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN

Contact Info

Product

Resources

About

Structural and elastic properties of ternary metal nitrides TixTa1−xN alloys: First-principles calculations versus experiments

Cited by 41 publications

References 74 publications

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

THERMODYNAMIC, THERMAL AND ELASTIC PROPERTIES OF TITANIUM NITRIDE TiN: COMPARISON OF VARIOUS DATA AND DETERMINATION OF THE MOST RELIABLE VALUES

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

Contact Info

Product

Resources

About

First-principles calculation of the structural and elastic properties of ternary metal nitrides Ta_xMo_1-xN and Ta_xW_1-xN