Theoretical study of the response of 12 cubic metals to uniaxial loading

Milstein, Frederick; Chantasiriwan, Somchart

doi:10.1103/physrevb.58.6006

Cited by 100 publications

(80 citation statements)

References 32 publications

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“…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: 82%

“…Milstein and Chantasiriwan [21] have demonstrated that for fcc metals the tensile strength under uniaxial 100 loading can be limited by the bifurcation to the secondary orthorhombic deformation path. For the noble and transition metals covered by their study the bifurcation occurs at less than 50.0% of the maximum tensile stress along the tetragonal deformation path, but Al was found to be a special case where the bifurcation occurs only close the the stress-maximum along the primary path.…”

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confidence: 99%

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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: 82%

mentioning

confidence: 99%

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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“…66 and references therein; ideal shear strengths for all basic cubic structures calculated by means of semiempirical potentials may be found in Ref. 67͒.…”

Section: Methodsmentioning

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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“…Despite numerous past studies 1,3,8,9,12,[16][17][18][19][20][21][22][23][24][25] , there remain questions on the fundamental properties of Al, such as how the temperature would affect the strength under various loading conditions and whether the lattice instability behaviors predicted at T=0 K would change with rising temperature. Previous first-principles calculations (at T=0 K) predict that under the <001>, <011>, <111> uniaxial tension and the {111} <112> shear deformation, dynamic phonon instabilities always precede the elastic instabilities determined by the peak stresses in ideal strength calculations 12 .…”

mentioning

confidence: 99%

Ideal strength and structural instability of aluminum at finite temperatures

et al. 2012

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Theoretical study of the response of 12 cubic metals to uniaxial loading

Cited by 100 publications

References 32 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

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

Ideal strength and structural instability of aluminum at finite temperatures

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Theoretical study of the response of 12 cubic metals to uniaxial loading

Cited by 100 publications

References 32 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

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

Ideal strength and structural instability of aluminum at finite temperatures

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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