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 · 28 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)

OSTI ID:: 1418498

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Nanoscale mechanisms for high-pressure mechanochemistry: a phase field study Javanbakht, Mahdi; Levitas, Valery I. Journal of Materials Science, Vol. 53, Issue 19 https://doi.org/10.1007/s10853-018-2175-x	journal	March 2018
Stretch-Induced Melting and Recrystallization of Polyethylene-Plasticizer Film Studied by In Situ X-Ray Scattering: A Thermodynamic Point of View Chen, Xiaowei; Zhang, Wenwen; Ye, Ke Journal of Polymer Science Part B: Polymer Physics, Vol. 56, Issue 22 https://doi.org/10.1002/polb.24740	journal	October 2018
Algorithmic aspects and finite element solutions for advanced phase field approach to martensitic phase transformation under large strains Babaei, Hamed; Basak, Anup; Levitas, Valery I. Computational Mechanics, Vol. 64, Issue 4 https://doi.org/10.1007/s00466-019-01699-y	journal	April 2019
Atomistic Computational Analysis of the Loading Orientation-Dependent Phase Transformation in Graphite under Compression Peng, Yipeng; Xiong, Liming JOM, Vol. 71, Issue 11 https://doi.org/10.1007/s11837-019-03726-y	journal	August 2019
High pressure phase transformations revisited Levitas, Valery I. Journal of Physics: Condensed Matter, Vol. 30, Issue 16 https://doi.org/10.1088/1361-648x/aab4b0	journal	March 2018

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