Ab initio modeling of dislocation core properties in metals and semiconductors
Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
of properties such as dislocation mobility, cross-slip and short-range interactions with other …
Theory of strengthening in fcc high entropy alloys
Abstract High Entropy Alloys (HEAs) are a new class of random alloys having impressive
strength and toughness. Here, a mechanistic, parameter-free, and predictive theory for the …
strength and toughness. Here, a mechanistic, parameter-free, and predictive theory for the …
A revisit to atomistic rationale for slip in shape memory alloys
Performance degradation in shape memory alloys (SMA) arises due to a gradual loss of
strain recoverability attributable to slip mediated plasticity. The slip-induced changes in …
strain recoverability attributable to slip mediated plasticity. The slip-induced changes in …
Amorphous shear bands in crystalline materials as drivers of plasticity
Traditionally, the formation of amorphous shear bands in crystalline materials has been
undesirable, because shear bands can nucleate voids and act as precursors to fracture …
undesirable, because shear bands can nucleate voids and act as precursors to fracture …
Derivation and variation in composition-dependent stacking fault energy maps based on subregular solution model in high-manganese steels
A subregular solution thermodynamic model was used to calculate the stacking fault
energies (SFEs) of high-manganese (10 to 35 wt pct) steels with carbon contents of 0 to 1.2 …
energies (SFEs) of high-manganese (10 to 35 wt pct) steels with carbon contents of 0 to 1.2 …
Interatomic potentials for atomistic simulations of the Ti-Al system
Semiempirical interatomic potentials have been developed for Al, α− Ti, and γ− TiAl within
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
the embedded atom method (EAM) formalism by fitting to a large database of experimental …
Ideal pure shear strength of aluminum and copper
Although aluminum has a smaller modulus in {111}〈 112̄〉 shear than that of copper, we
find by first-principles calculation that its ideal shear strength is larger because of a more …
find by first-principles calculation that its ideal shear strength is larger because of a more …
Origin of dramatic oxygen solute strengthening effect in titanium
Structural alloys are often strengthened through the addition of solute atoms. However,
given that solute atoms interact weakly with the elastic fields of screw dislocations, it has …
given that solute atoms interact weakly with the elastic fields of screw dislocations, it has …
Mechanistic basis of oxygen sensitivity in titanium
One of the most potent examples of interstitial solute strengthening in metal alloys is the
extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small …
extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small …
Atomistic modeling of the γ and γ′-phases of the Ni–Al system
Y Mishin - Acta Materialia, 2004 - Elsevier
A new embedded-atom potential has been developed for Ni3Al by fitting to experimental
and first-principles data. The potential describes lattice properties of Ni3Al, point defects …
and first-principles data. The potential describes lattice properties of Ni3Al, point defects …