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

Abstract

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.

Authors:
 [1];  [2];  [2]
  1. Iowa State Univ., Ames, IA (United States). Dept. of Aerospace Engineering, Mechanical Engineering, and Material Science and Engineering; Ames Lab., Ames, IA (United States)
  2. Iowa State Univ., Ames, IA (United States). Dept. of Aerospace Engineering
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE; US Army Research Office (ARO)
OSTI Identifier:
1418498
Grant/Contract Number:  
CMMI-1536925; DMR-1434613; W911NF-17-1-0225; N00014-16-1-2079
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Levitas, Valery I., Chen, Hao, and Xiong, Liming. Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.054118.
Levitas, Valery I., Chen, Hao, & Xiong, Liming. Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion. United States. https://doi.org/10.1103/PhysRevB.96.054118
Levitas, Valery I., Chen, Hao, and Xiong, Liming. Tue . "Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion". United States. https://doi.org/10.1103/PhysRevB.96.054118. https://www.osti.gov/servlets/purl/1418498.
@article{osti_1418498,
title = {Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion},
author = {Levitas, Valery I. and Chen, Hao and Xiong, Liming},
abstractNote = {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.},
doi = {10.1103/PhysRevB.96.054118},
url = {https://www.osti.gov/biblio/1418498}, journal = {Physical Review B},
issn = {2469-9950},
number = 5,
volume = 96,
place = {United States},
year = {2017},
month = {8}
}

Journal Article:
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Cited by: 16 works
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Figures / Tables:

Figure 1 Figure 1: Phase transformation process for Si I→Si II under uniaxial loading. (A) heterogeneous nucleation of Si II due to stress fluctuation. (B) and (C) due to internal stresses caused by the transformation strain, complete Si II and residual Si I reshape into bands. Note that Si I bands aremore » formed through the reverse PT. (D) Final stable state of Si II.« less

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    Works referencing / citing this record:

    Stretch-Induced Melting and Recrystallization of Polyethylene-Plasticizer Film Studied by In Situ X-Ray Scattering: A Thermodynamic Point of View
    journal, October 2018


    Nanoscale mechanisms for high-pressure mechanochemistry: a phase field study
    journal, March 2018


    High pressure phase transformations revisited
    journal, March 2018


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.