Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics

Gschneidner, K.A.; Ji, Min; Wang, C.Z.; Ho, Kai‐Ming; Russell, Alan M.; Mudryk, Yaroslav; Becker, A.T.; Larson, Jonas

doi:10.1016/j.actamat.2009.08.012

Cited by 94 publications

(51 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…1 The current list of known ductile B2 compounds can be found in Ref. 2. In contrast to the brittleness of classic B2 alloys, the ductility of YAg is comparable to facecentered-cubic Al, and YCu is half that of YAg.…”

Section: Introductionmentioning

confidence: 99%

“…More recently, Gschneidner et al have established a correlation between the absence of d electrons and measured ductility. 2 However, a direct explanation from the perspective of ductility involving dislocation motion and defect energetics is lacking. Such a theory permits prediction, as well as correlations to specific electronic feature, to be made, while relating observed ductility measures to features in the electronic structure is fruitful but not a theory.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Stability maps to predict anomalous ductility in B2 materials

Sun

Johnson

2013

Phys. Rev. B

View full text Add to dashboard Cite

While most B2 materials are brittle, a new class of B2 (rare-earth) intermetallic compounds are observed to have large ductility. We analytically derive a necessary condition for ductility (dislocation motion) involving 111 versus 001 slip and the relative stability of various planar defects that must form. We present a sufficient condition for antiphase boundary bistability on {110} and {112} planes that allows multiple slip systems. From these energy-based criteria, we construct two stability maps for B2 ductility that use only dimensionless ratios of elastic constants and defect energies -calculated via density-functional theory. These two conditions fully explain and predict enhanced ductility (or lack thereof) for B2 systems. In the 23 systems studied, the ductility of YAg, ScAg, ScAu, and ScPd, ductile-to-brittle crossover for other rare-earth B2, and brittleness of all classic B2 alloys and ionic compounds, are correctly predicted.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Stability maps to predict anomalous ductility in B2 materials

Sun

Johnson

2013

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…The charge density difference is the difference between the self-consistent charge density in the Ti-Mo binary alloys from the first-principles calculations and the simple superposition of the free atom charge density [20] . The charge density difference can illustrate the bonding characteristics visually, which correlate strongly with the ductility of alloys [20][21] .…”

Section: Charge Density Differencementioning

confidence: 97%

First-principles prediction of ductility in β-type Ti-Mo binary alloys

Lai

Xue

Zhou

et al. 2011

J. Shanghai Jiaotong Univ. (Sci.)

View full text Add to dashboard Cite

Recent studies suggest that the ratio of the shear modulus (G) to the bulk modulus (B) and the Poisson's ratio (ν) are good indicators of ductility. Using the method of supercell and the first-principles pseudopotential plane-wave method, the G/B and ν of the β-type Ti-Mo binary alloys with Mo molar fraction (xMo) ranging from 6.25% to 37.5% are calculated. The results show that the ductility of β-type Ti-Mo binary alloys first increases with increasing xMo and reaches the maximum when xMo is about 25%, and then reduces with more increasing xMo. The charge density difference calculations suggest that the xMo dependence of the ductility can be ascribed to the change of bonding characteristics between Ti and Mo atoms in the [111] direction.

show abstract

“…Operation of h1 1 1i slip would satisfy the von Mises criterion and permit high ductility. Many of the polycrystalline RM intermetallic compounds were found to be ductile, but a number have been reported to be brittle: CeMg and (Tb 0.88 Dy 0.2 )Zn [9,10]; ScM (M = Co, Ru, Rh or Ir) and YM (M = Rh, Mg, Zn or Cd) [11]. (Tb 0.88 Dy 0.2 )Zn single crystal specimens were tensile tested with [1 0 0], [1 1 1] and [2 1 1] tensile axis orientations at room temperature in normal humidity and no slip lines were observed on the specimen faces.…”

Section: Introductionmentioning

confidence: 98%