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American Physical Society, Physical Review B (Condensed Matter), 9(66), 2002

DOI: 10.1103/physrevb.66.094110

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Ideal strength of bcc molybdenum and niobium

Journal article published in 2001 by Weidong Luo ORCID, D. Roundy, Marvin L. Cohen, Jr. J. W. Morris
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The behavior of bcc Mo and Nb under large strain was investigated using the ab initio pseudopotential density-functional method. We calculated the ideal shear strength for the {211}〈111〉 and {011}〈111〉 slip systems and the ideal tensile strength in the 〈100〉 direction, which are believed to provide the minimum shear and tensile strengths. As either material is sheared in either of the two systems, it evolves toward a stress-free tetragonal structure that defines a saddle point in the strain-energy surface. The inflection point on the path to this tetragonal “saddle-point” structure sets the ideal shear strength. When either material is strained in tension along 〈100〉, it initially follows the tetragonal, “Bain,” path toward a stress-free fcc structure. However, before the strained crystal reaches fcc, its symmetry changes from tetragonal to orthorhombic; on continued strain it evolves toward the same tetragonal saddle point that is reached in shear. In Mo, the symmetry break occurs after the point of maximum tensile stress has been passed, so the ideal strength is associated with the fcc extremum as in W. However, a Nb crystal strained in 〈100〉 becomes orthorhombic at tensile stress below the ideal strength. The ideal tensile strength of Nb is associated with the tetragonal saddle point and is caused by failure in shear rather than tension. In dimensionless form, the ideal shear and tensile strengths of Mo (τ*=τm/G111=0.12,σ*=σm/E100=0.078) are essentially identical to those previously calculated for W. Nb is anomalous. Its dimensionless shear strength is unusually high, τ*=0.15, even though the saddle-point structure that causes it is similar to that in Mo and W, while its dimensionless tensile strength, σ*=0.079, is almost the same as that of Mo and W, even though the saddle-point structure is quite different.