A Modified Dai-Yuan Conjugate Gradient Algorithm for Large-Scale Optimization Problems

Yuan, Gonglin; Li, Tingting

doi:10.1007/978-3-030-00006-6_12

Cited by 1 publication

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“…Two crystalline CuZr supercells are prepared using ATOMSK [61], the B 2 -Cu 50 Zr 50 , C11 b -Cu 33.3 Zr 66.7 of dimension 9.69×3.55×3.55 nm 3 and 3.56×3.56×12.35 nm 3 respectively. The energy of the B2 and C11 b are minimized and relaxed using the conjugate gradient algorithm [62]. The system is then replicated along the three directions of space up to a size of about 1092 × 15 × 15 nm 3 .…”

Section: B Samples Elaborationmentioning

confidence: 99%

Molecular dynamics simulation of structural evolution in crystalline and amorphous CuZr alloys upon ultrafast laser irradiation

Iabbaden

Amodeo

Fusco

et al. 2022

Phys. Rev. Materials

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A promising route for manufacturing emergent metamaterials is the use of ultrafast laser pulses in complex alloy processing. Laser-induced structural transformations in Zr based alloys for crystalline and glassy states are investigated here. The ultrafast thermomechanical response is compared between relevant stable crystalline structures B2-Cu50Zr50, C11 b -Cu33.3Zr66.7 and the amorphous structures α-Cu50Zr50, α-Cu33.3Zr66.7. The subsurface modification resulting from ultrafast laser irradiation is investigated by a hybrid simulation to capture the phenomenon occurring at a picosecond time scale. This combines a two temperature model and molecular dynamics approaches to simulate laser matter interaction at the mesoscale. Our results indicate that the involved structural dynamics strongly depend on the initial atomic composition and phase structure. In particular, a martensite phase transition is unveiled for B2 crystalline alloy, and defects are induced in the irradiated C11 b phase, whereas the amorphous state of photoexcited metallic glasses remains remarkably preserved.I.

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Section: B Samples Elaborationmentioning

confidence: 99%