On-lattice kinetic Monte Carlo simulations of point defect aggregation in entropically influenced crystalline systems

Dai, Jianguo; Kanter, Joshua M.; Kapur, Sumeet S.; Seider, Warren D.; Sinno, Talid

doi:10.1103/physrevb.72.134102

Cited by 35 publications

(20 citation statements)

References 21 publications

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“…We place special emphasis on the analysis of entropic contributions, which have been largely ignored in the literature to date, but which can be extremely important in setting defect behavior at high temperature. 36,[38][39][40] We also make mechanistic connections to the results obtained in the companion paper ͑Paper I͒. Some of the calculations are repeated in Sec.…”

Section: Formation Thermodynamics For Self-interstitial Clusters-prevmentioning

confidence: 99%

“…[38][39][40][41][42] Configurational entropy arises from the presence of numerous mechanically stable configurations that a defect cluster can assume within the lattice. Each of these configurations, ␣, ͑so called inherent structures͒ can be identified by a local energy minimum, V ␣ , in the multidimensional potential-energy landscape ͑PEL͒ that defines the overall system.…”

Section: Computational Framework For Single Cluster Thermodynamicmentioning

confidence: 99%

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Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

2010

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We analyze results generated by large-scale molecular-dynamics simulations of self-interstitial clusters in crystalline silicon using a recently developed computational method for probing the thermodynamics of defects in solids. In this approach, the potential-energy landscape is sampled with lengthy moleculardynamics simulations and repeated energy minimizations in order to build distribution functions that quantitatively describe the formation thermodynamics of a particular defect cluster. Using this method, a comprehensive picture for interstitial aggregation is proposed. In particular, we find that both vibrational and configuration entropic factors play important roles in determining self-interstitial cluster morphology. In addition to the expected role of temperature, we also find that applied (hydrostatic) pressure and the commensurate lattice strain greatly influence the resulting aggregation pathways. Interestingly, the effect of pressure appears to manifest not by altering the thermodynamics of individual defect configurations but rather by changing the overall energy landscape associated with the defect. These effects appear to be general and are predicted using multiple, well-tested, empirical interatomic potentials for silicon. Our results suggest that internal stress environments within a silicon wafer (e.g., created by ion implantation) could have profound effects on the observed selfinterstitial cluster morphology. We analyze results generated by large-scale molecular-dynamics simulations of self-interstitial clusters in crystalline silicon using a recently developed computational method for probing the thermodynamics of defects in solids. In this approach, the potential-energy landscape is sampled with lengthy molecular-dynamics simulations and repeated energy minimizations in order to build distribution functions that quantitatively describe the formation thermodynamics of a particular defect cluster. Using this method, a comprehensive picture for interstitial aggregation is proposed. In particular, we find that both vibrational and configuration entropic factors play important roles in determining self-interstitial cluster morphology. In addition to the expected role of temperature, we also find that applied ͑hydrostatic͒ pressure and the commensurate lattice strain greatly influence the resulting aggregation pathways. Interestingly, the effect of pressure appears to manifest not by altering the thermodynamics of individual defect configurations but rather by changing the overall energy landscape associated with the defect. These effects appear to be general and are predicted using multiple, well-tested, empirical interatomic potentials for silicon. Our results suggest that internal stress environments within a silicon wafer ͑e.g., created by ion implantation͒ could have profound effects on the observed selfinterstitial cluster morphology. Disciplines Biochemical and Biomolecular Engineering | Chemical Engineering | Engineering

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Section: Formation Thermodynamics For Self-interstitial Clusters-prevmentioning

confidence: 99%

Section: Computational Framework For Single Cluster Thermodynamicmentioning

confidence: 99%

Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

2010

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“…25 The resulting configurational entropy can significantly alter the thermodynamic, structural, and transport properties of defects in crystalline materials at elevated temperature. 40,45,46 The DOS functions corresponding to the PDFs shown in Figures 1-3 can be obtained by using Eq. (12), as shown in Figure 4 for all three potentials.…”

Section: Homogeneous Melting At Zero Pressurementioning

confidence: 99%

An enthalpy landscape view of homogeneous melting in crystals

Nieves

Sinno

2011

The Journal of Chemical Physics

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A detailed analysis of homogeneous melting in crystalline materials modeled by empirical interatomic potentials is presented using the theory of inherent structures.We show that the homogeneous melting of a perfect, infinite crystalline material can be inferred directly from the growth exponent of the inherent structure density-of-states distribution expressed as a function of formation enthalpy. Interestingly, this growth is already established by the presence of very few homogeneously nucleated point defects in the form of Frenkel pairs. This finding supports the notion that homogeneous melting is appropriately defined in terms of a one-phase theory and does not require detailed consideration of the liquid phase. We then apply this framework to the study of applied hydrostatic compression on homogeneous melting and show that the inherent structure analysis used here is able to capture the correct pressure-dependence for two crystalline materials, namely silicon and aluminum. The coupling between the melting temperature and applied pressure arises through the distribution of formation volumes for the various inherent structures. A detailed analysis of homogeneous melting in crystalline materials modeled by empirical interatomic potentials is presented using the theory of inherent structures. We show that the homogeneous melting of a perfect, infinite crystalline material can be inferred directly from the growth exponent of the inherent structure density-of-states distribution expressed as a function of formation enthalpy. Interestingly, this growth is already established by the presence of very few homogeneously nucleated point defects in the form of Frenkel pairs. This finding supports the notion that homogeneous melting is appropriately defined in terms of a one-phase theory and does not require detailed consideration of the liquid phase. We then apply this framework to the study of applied hydrostatic compression on homogeneous melting and show that the inherent structure analysis used here is able to capture the correct pressure-dependence for two crystalline materials, namely silicon and aluminum. The coupling between the melting temperature and applied pressure arises through the distribution of formation volumes for the various inherent structures.

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“…Most significantly, we seek a coarse-grained potential that is thermodynamically consistent with the microscopic potential, i.e., that the entropy associated with the missing degrees of freedom is properly embedded into the coarse-grained potential. This latter issue has not been addressed in prior spatial coarse-graining approaches [16][17][18], which, while successful for simple interaction models, have not been tested for realistic potentials under near-equilibrium conditions.…”

Section: Introductionmentioning

confidence: 99%

Coarse-grained lattice Monte Carlo simulations with continuous interaction potentials

2012

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A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as LennardJones. The coarse-grained potential then is used to driveCG-MMC simulations of vapor-liquid equilibrium in Lennard-Jones, square-well, and simple point chargewater systems. The CG-MMC predicts vapor-liquid phase envelopes, as well as the particle density distributions in both the liquid and vapor phases, in excellent agreement with full-resolution Monte Carlo simulations, at a fraction of the computational cost. A coarse-grained lattice Metropolis Monte Carlo (CG-MMC) method is presented for simulating fluid systems described by standard molecular force fields. First, a thermodynamically consistent coarse-grained interaction potential is obtained numerically and automatically from a continuous force field such as Lennard-Jones. The coarse-grained potential then is used to drive CG-MMC simulations of vapor-liquid equilibrium in Lennard-Jones, square-well, and simple point charge water systems. The CG-MMC predicts vapor-liquid phase envelopes, as well as the particle density distributions in both the liquid and vapor phases, in excellent agreement with full-resolution Monte Carlo simulations, at a fraction of the computational cost. Disciplines Chemical Engineering

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On-lattice kinetic Monte Carlo simulations of point defect aggregation in entropically influenced crystalline systems

Cited by 35 publications

References 21 publications

Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

Detailed microscopic analysis of self-interstitial aggregation in silicon. II. Thermodynamic analysis of single clusters

An enthalpy landscape view of homogeneous melting in crystals

Coarse-grained lattice Monte Carlo simulations with continuous interaction potentials

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