Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Frolov, Timofey; Mishin, Y.

doi:10.1103/physrevb.85.224107

Cited by 52 publications

(38 citation statements)

References 40 publications

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“…Although the FL method provides a precise framework for computing vibrational contributions to the free energy at any arbitrarily high temperature, the presence of appreciable configurational disorder established through GB diffusion at high homologous temperatures would prohibit its application [45]. The free-energy curves calculated in this work can be extended to higher temperatures in a straightforward manner by integrating the adsorption equation [33,57] [Eq. (14)].…”

Section: Discussionmentioning

confidence: 99%

Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu

Freitas

Rudd

Asta

et al. 2018

Phys. Rev. Materials

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Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for an embedded-atom-method model of the Σ5(310)[001] symmetric tilt boundary in elemental Cu is computed using the nonequilibrium Frenkel-Ladd thermodynamic integration method through molecular dynamics simulations. It is shown that the free-energy curves predict a temperature-induced first-order interfacial phase transition in the GB structure in agreement with computational studies of the same model system. Moreover, the role of vibrational entropy in the stabilization of the high-temperature GB phase is clarified. The calculated results are able to determine the GB phase stability at homologous temperatures less than 0.5, a temperature range particularly important given the limitation of the methods available hitherto in modeling GB phase transitions at low temperatures. The calculation of GB free energies complements currently available 0 K GB structure search methods, making feasible the characterization of GB phase diagrams. arXiv:1807.03274v2 [cond-mat.mtrl-sci]

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Section: Discussionmentioning

confidence: 99%

Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu

Freitas

Rudd

Asta

et al. 2018

Phys. Rev. Materials

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“…An alternate, and computationally more efficient, approach is offered by atomistic simulations with empirical potentials [4,5]. For coherent γ/γ ′ interfaces, accurate but rather tedious calculations of σ could be performed by the thermodynamic integration method based on rigorous interface thermodynamic relations developed in [2,3]. In this paper we explore a different route involving the analysis of capillary waves on the interfaces.…”

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confidence: 99%

“…In the latter case, the γ-phase is an atomically disordered Ni-based solid solution whereas the γ ′ -phase is the intermetallic compound Ni 3 Al (L1 2 structure) accommodating a few atomic per cent of off-stoichiometry. Even in this simpler case, however, calculations σ are challenging due to the complexity of the underlying interface thermodynamics [2,3], issues with reliability of atomic interaction models, and the sheer volume of computations [2][3][4][5].…”

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confidence: 99%

Calculation of theγ/γ′ interface free energy in the Ni–Al system by the capillary fluctuation method

Mishin

2014

Modelling Simul. Mater. Sci. Eng.

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Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent γ/γ ′ interfaces in the Ni-Al system. The (100) interface free energy has been extracted from the power spectrum of equilibrium shape fluctuations (capillary waves) and found to decrease with temperature from about 20 mJ/m 2 at 550 K to about 10 mJ/m 2 at 1200 K. These numbers are in reasonable agreement with existing experimental data. Strengths and disadvantages of the capillary wave method are discussed.

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“…The expression for calculating the temperature and concentration dependence of interfacial free energy γ in the presence of an interstitial solute was derived by Frolov and Mishin [37,38], as…”

Section: Thermodynamics Of Segregationmentioning

confidence: 99%

Misoriented grain boundaries vicinal to the (111)⟨11¯0⟩ twin in Nickel part II: thermodynamics of hydrogen segregation

O’Brien

Foiles

2016

Philosophical Magazine

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Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the 3 (1 1 1) 11 0 (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration. ARTICLE HISTORY

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Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries

Cited by 52 publications

References 40 publications

Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu

Free energy of grain boundary phases: Atomistic calculations for Σ5(310)[001] grain boundary in Cu

Calculation of theγ/γ′ interface free energy in the Ni–Al system by the capillary fluctuation method

Misoriented grain boundaries vicinal to the (111)⟨11¯0⟩ twin in Nickel part II: thermodynamics of hydrogen segregation

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