<i>Ab initio</i>investigation of the elasticity and stability of aluminium

Li, Wei‐Xue; Wang, Tzuchiang

doi:10.1088/0953-8984/10/43/033

Cited by 71 publications

(48 citation statements)

References 37 publications

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“…These negative stress maxima determining the ICS are found at strains of ε = −11.4% and ε = −9.0% with values σ min [100] = −8.6 GPa and σ min [100] = −3.4 GPa for Al and Cu, respectively. Our results for Al are in a reasonable agreement with previous studies [35], if we take the difference of computational methods into account. For Cu, our results agree with the data ofČerný et al [17].…”

Section: Fcc Metals Under Uniaxial [100] Loadsupporting

confidence: 92%

“…Under tension, for Al, our calculations yield an ideal tensile strength (ITS) of σ max [100] = 11.4 GPa at 34.3% strain. This result is in good agreement with the results of other authors [21,[35][36][37][38]. For example, the embedded atom result of Milstein and Chantasiriwan [21] bedded atom results (σ max [100] = 23.7 GPa at a strain of 38.1%) [21].…”

Section: Fcc Metals Under Uniaxial [100] Loadsupporting

confidence: 91%

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Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Jahnátek¹,

Krajčı́²,

Hafner³

2011

Philosophical Magazine

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Although the response of both pure fcc metals could be expected to be very similar, our results show a fundamental difference: whereas for Cu a special invariant state with C 22 = C 23 , leading to a bifurcation from the tetragonal to an orthorhombic deformation path, is reached at a strain of 10%, for Al this state is reached only at a strain of 33% close to the critical strain defining the ideal tensile strength. The reaction of the L1 2 -type trialuminides is comparable to the response of Al, no bifurcation to an orthorhombic deformation path is predicted.The response of the D0 22 -type trialuminides is different from that of the L1 2 -type phases because of the difference in the stacking of the atomic planes along the [001]. For D0 22 -type trialuminides, the uniaxial compression along this direction or epitaxial tension in the (001) leads to the formation of a stress-free D0 3 structure, in complete analogy to the fcc⇆bcc transformations observed for the pure metals. Under uniaxial [100] loading the guiding symmetry along the deformation path is orthorhombic and leads to the formation of special structures under both tension and compression parts, which are related to the D0 3 structure in the same way as the parent D0 22 -lattice to the L1 2 structure.

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Section: Fcc Metals Under Uniaxial [100] Loadsupporting

confidence: 92%

Section: Fcc Metals Under Uniaxial [100] Loadsupporting

confidence: 91%

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Jahnátek¹,

Krajčı́²,

Hafner³

2011

Philosophical Magazine

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“…Many theoretical works have been done to study the structural stability, failure modes, and ideal strengths of metals and ceramics. [7][8][9][10][11] In these studies, the experimental strengths of materials were well interpreted and predicted by examining the ideal deformation modes, as well as the ideal stress-strain relationships. Furthermore, as fundamental physical property of material against structural failure, the ideal strengths therein were comprehensively discussed for both tensile and shear deformations.…”

Section: Introductionmentioning

confidence: 99%

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B

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Deformation and failure modes were studied for Ti 2 AlC and Ti 2 AlN by deforming the materials from elasticity to structural instability using the first-principles density functional calculations. We found that the TiC 0.5 / TiN 0.5 slabs remain structurally stable under deformations, whereas the weak Ti-Al bonds accommodate deformation by softening and breaking at large strains. The structural stability of the ternary compound is determined by the strength of Ti-Al bond, which is demonstrated to be less resistive to shear deformation than to tension. The ideal stress-strain relationships of ternary compounds are presented and compared with those of the binary materials, TiC and TiN, respectively. For Ti 2 AlC and Ti 2 AlN, their ideal tensile strengths are comparable to those of the binary counterparts, while the ideal shear strengths yield much smaller values. Based on electronic structure analyses, the low shear deformation resistance is well interpreted by the response of weak Ti-Al bonds to shear deformations. We propose that the low shear strengths of Ti 2 AlC and Ti 2 AlN originate from low slip resistance of Al atomic planes along the basal plane, and furthermore suggest that this is the mechanism for low hardness, damage tolerance, and intrinsic toughness of ternary layered carbides and nitrides.

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“…First calculations have been made without relaxations of the dimensions of a loaded crystal in the directions perpendicular to the loading axis 11 or for unrelaxed shear. 12,13 Relaxed calculations have been performed for TiC, 14,15 tungsten, 16 -18 copper, [19][20][21][22] NiAl, 19,23 aluminum, 24,[20][21][22] ␤-SiC, 25 diamond, 26,27 Si, 27,28 Ge, 27 TiN and HfC, 15 iron, [29][30][31] Mo and Nb, 32 and ␤-Si 3 N 4 . 33 Some calculations have been done for nanowires ͓amorphous Si ͑Ref.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of the ideal tensile strength and mechanical stability of transition-metal disilicides

2003

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The ideal tensile test in transition metal disilicides MoSi 2 and WSi 2 with a C11 b structure is simulated by ab initio electronic structure calculations using the full-potential linearized augmented plane wave method. The theoretical tensile strength for [001] loading is determined for both disilicides and compared with that of other materials. A full relaxation of all external and one internal structural parameter is performed, and the influence of each relaxation process on energetics and strength of materials studied is investigated. Differences in the behavior of various interatomic bonds including tension-compression asymmetry are analyzed and their origin in connection with the changes of the internal structural parameter is traced. For comparison, the response of bonds in MoSi and CoSi with B2 structure to the [001] loading is also studied. The ideal tensile test in transition metal disilicides MoSi 2 and WSi 2 with a C11 b structure is simulated by ab initio electronic structure calculations using the full-potential linearized augmented plane wave method. The theoretical tensile strength for ͓001͔ loading is determined for both disilicides and compared with that of other materials. A full relaxation of all external and one internal structural parameter is performed, and the influence of each relaxation process on energetics and strength of materials studied is investigated. Differences in the behavior of various interatomic bonds including tension-compression asymmetry are analyzed and their origin in connection with the changes of the internal structural parameter is traced. For comparison, the response of bonds in MoSi and CoSi with B2 structure to the ͓001͔ loading is also studied.

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Ab initioinvestigation of the elasticity and stability of aluminium

Cited by 71 publications

References 37 publications

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B

Ab initiostudy of the ideal tensile strength and mechanical stability of transition-metal disilicides

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Ab initioinvestigation of the elasticity and stability of aluminium

Cited by 71 publications

References 37 publications

Response of fcc metals andL12andD022type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL12andD022type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2Liao1, Wang2, Zhou3 2006Phys. Rev. B

Ab initiostudy of the ideal tensile strength and mechanical stability of transition-metal disilicides

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Product

Resources

About

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Response of fcc metals andL1₂andD0₂₂type trialuminides to uniaxial loading along [100] and [001]:ab initioDFT calculations

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B