Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Levitas, Valery I.; Chen, Hao; Xiong, Liming

doi:10.1103/PhysRevB.96.054118

Title: Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Journal Article · 29 August 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.96.054118 · OSTI ID:1418498

Levitas, Valery I. ^[1]; Chen, Hao ^[2]; Xiong, Liming ^[2]

Iowa State Univ., Ames, IA (United States). Dept. of Aerospace Engineering, Mechanical Engineering, and Material Science and Engineering; Ames Lab., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States). Dept. of Aerospace Engineering

A continuum/atomistic approach for predicting lattice instability during crystal-crystal phase transformations (PTs) is developed for the general loading with an arbitrary stress tensor and large strains. It is based on a synergistic combination of the generalized Landau-type theory for PTs and molecular dynamics (MD) simulations. The continuum approach describes the entire dissipative transformation process in terms of an order parameter, and the general form of the instability criterion is derived utilizing the second law of thermodynamics. The feedback from MD allowed us to present the instability criterion for both direct and reverse PTs in terms of the critical value of the modified transformation work, which is linear in components of the true stress tensor. It was calibrated by MD simulations for direct and reverse PTs between semiconducting silicon Si i and metallic Si ii phases under just two different stress states. Then, it describes hundreds of MD simulations under various combinations of three normal and three shear stresses. Finally, in particular, the atomistic simulations show that the effects of all three shear stresses along cubic axes on lattice instability of Si i are negligible, which is in agreement with our criterion.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; US Army Research Office (ARO)

Grant/Contract Number:: CMMI-1536925; DMR-1434613; W911NF-17-1-0225; N00014-16-1-2079

OSTI ID:: 1418498

Journal Information:: Physical Review B, Vol. 96, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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