First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

Fang, Hua; Shang, Shun‐Li; Wang, Y.; Liu, Zhe; Alfonso, Dominic; Alman, David E.; Shin, Yongjin; Zou, Chenyu; Duin, Adri C. T. van; Lei, Yinkai; Wang, G. F.

doi:10.1063/1.4861380

Cited by 39 publications

(28 citation statements)

References 41 publications

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“…The results will be easily included in the analytical expressions derived in this Letter. These expressions are straightforward to apply in other relevant materials, e.g., transition metals rare earth oxides [60], AlZr [61]), ZrNb [62], FeCr [63], or NiC [64][65][66]. A striking feature highlighted in this Letter which should occur in many systems is the nonlinearities of the effective vacancy formation free enthalpy, within temperature ranges for which it is conventionally admitted that an Arrhenius law is valid.…”

Section: Vxmentioning

confidence: 86%

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

et al. 2015

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By means of ab initio calculations combined to statistical mechanics, we provide new evidence that an experimentally undetectable tiny amount of impurities can be responsible for drastic changes in vacancy concentrations ([V]), inducing large deviations from an Arrhenius law even at low temperature. It is the case of O and N in α-Fe. The present finding is fully compatible with existing experiments, and changes the previous common vision that C has the dominant effect. This study provides a route for bridging the longstanding theoretical-experimental gap on the prediction of [V] in metals.

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Section: Vxmentioning

confidence: 86%

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

et al. 2015

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“…32,33 Typically these sets began as non-transferable ReaxFF descriptions constituting independent development branches, but many have later been merged, through extensive refitting, with the combustion (C/B/N/H/O) 34 or aqueous branches (Ni/C/H/O). [35][36][37] It is worth mentioning that the popular ReaxFF high-energy material description 4,5,[38][39][40][41][42][43][44] is older than the combustion branch, but was recently merged-without an obvious loss in accuracy-with this branch. 39,45 Notable developments on the aqueous branch include water-liquid and proton/anion transfer extensions to a range of transition metals and metal oxides (Fe/Ni/Cu/Zn/Al/Ti/ Ca/Si), 7,15,19,35,46-52 along with C/H/O/N/S/P developments aimed at biomolecules and their interactions with inorganic interfaces.…”

Section: Current Reaxff Methodologymentioning

confidence: 99%

The ReaxFF reactive force-field: development, applications and future directions

et al. 2016

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The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. INTRODUCTIONAtomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials. Simulation methods based on quantum mechanics (QM) have grown in popularity over recent decades due to the development of user-friendly software packages making QM level calculations widely accessible. Such availability has proved particularly relevant to material design, where QM frequently serves as a theoretical guide and screening tool. Unfortunately, the computational cost inherent to QM level calculations severely limits simulation scales. This limitation often excludes QM methods from considering the dynamic evolution of a system, thus hampering our theoretical understanding of key factors affecting the overall behaviour of a material. To alleviate this issue, QM structure and energy data are used to train empirical force fields that require significantly fewer computational resources, thereby enabling simulations to better describe dynamic processes. Such empirical methods, including reactive force-field (ReaxFF), 1 trade accuracy for lower computational expense, making it possible to reach simulation scales that are orders of magnitude beyond what is tractable for QM.Atomistic force-field methods utilise empirically determined interatomic potentials to calculate system energy as a function of atomic positions. Classical approximations are well suited for nonreactive interactions, such as angle-strain represented by harmonic potentials, dispersion represented by van der Waals potentials and Coulombic interactions represented by various polarisation schemes. However, such descriptions are inadequate for modelling changes in atom connectivity (i.e., for modelling chemical reactions as bonds break and form). This motivates the

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“…For example, the vacancy formation Gibbs energies of Al and Cu as a function of temperature, ), were studied in Neugebauer's group [4,23]. We developed approaches for predicting the self and impurity diffusion coefficients in Al, Cu, Fe, Mg, Ni, and Ti alloys with bcc, fcc, or hcp structure based on the vacancy-mediated diffusion mechanism [2,8,[25][26][27][28][29][30][31][32][33][34],…”

Section: Introductionmentioning

confidence: 99%

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

et al. 2016

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A vast number of materials properties and phenomena are regulated by diffusion. However, diffusion coefficients from experiments and calculations are far from complete. Here, we report a compilation of vacancy formation energies ( ), vacancy migration energies ( ), vacancy activation energies ( ), vacancy concentrations (C Va ), and vacancy-mediated self-diffusion coefficients (D Va ) as a function of temperature for 82 pure elements in bcc, fcc, and hcp structures by means of a comprehensive first-principles study. We assess the accuracy of four exchange-correlation (X-C) functionals for first-principles calculations, including the local density approximation (LDA), two generalized gradient approximations (PW91 and PBE), andPBEsol  the focus of the present work. To gain temperature-dependent diffusion properties, transition state structure searches are performed by the climbing image nudged elastic band

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First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

Cited by 39 publications

References 41 publications

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

The ReaxFF reactive force-field: development, applications and future directions

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

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