Analysis of the High-Pressure High-Temperature (HPHT) growth of single crystal diamond

Scott S. Dossa; Ilya Ponomarev; Boris N. Feigelson; Marc Hainke; Christian Kranert; Jochen Friedrich; Jeffrey J. Derby

doi:10.1016/j.jcrysgro.2023.127150

Analysis of the High-Pressure High-Temperature (HPHT) growth of single crystal diamond

Scott S. Dossa, Ilya Ponomarev, Boris N. Feigelson, Marc Hainke, Christian Kranert, Jochen Friedrich, Jeffrey J. Derby

Research output: Contribution to journal › Article › peer-review

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Abstract

A multi-scale, computational model is developed to describe the growth characteristics of single-crystal diamond in the High-Pressure, High-Temperature (HPHT) process. This model is the first to connect phase-change kinetics governing crystal growth to the continuum transport of carbon through the growth cell. Results show the importance of convective transport driven by buoyant flow in the metallic solvent, which increases the growth rate by nearly an order of magnitude over that obtained under diffusion alone. Parametric studies show how crystal growth may be kinetically-limited or transport-limited, depending on the value of the macroscopic kinetic coefficient. Estimating this kinetic coefficient from growth experiments yields a phase-change Damköhler number of unity, indicating a mixed regime where phase-change kinetics and transport are comparable and strongly coupled in this system. Mechanisms responsible for slowing growth as the crystal size increases are explained. Supersaturation inhomogeneities along the facets of larger crystals are predicted, which may be relevant to solvent inclusion formation during growth.

Original language	English (US)
Article number	127150
Journal	Journal of Crystal Growth
Volume	609
DOIs	https://doi.org/10.1016/j.jcrysgro.2023.127150
State	Published - May 1 2023

Bibliographical note

Funding Information:
This manuscript is based on a Plenary lecture, “Modeling High-Pressure, High-Temperature Diamond Crystal Growth”, that was presented at the 10th International Workshop on Modeling in Crystal Growth (IWMCG-10), Xi’an, China, October 16–19, 2022. We would like to thank the workshop organizers for this invitation. The authors also wish to thank the anonymous reviewers, whose insightful comments improved the manuscript. This work was supported in part by the U.S. Department of Energy, United States , under Award Number DOE/SBIR PH2 DE-SC0020604 .

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

A.1 Heat transfer
A.1 Mass transfer
A1. Fluid flows
A1. Growth models
A2. Growth from solutions
B1. Diamond

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10.1016/j.jcrysgro.2023.127150

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title = "Analysis of the High-Pressure High-Temperature (HPHT) growth of single crystal diamond",

abstract = "A multi-scale, computational model is developed to describe the growth characteristics of single-crystal diamond in the High-Pressure, High-Temperature (HPHT) process. This model is the first to connect phase-change kinetics governing crystal growth to the continuum transport of carbon through the growth cell. Results show the importance of convective transport driven by buoyant flow in the metallic solvent, which increases the growth rate by nearly an order of magnitude over that obtained under diffusion alone. Parametric studies show how crystal growth may be kinetically-limited or transport-limited, depending on the value of the macroscopic kinetic coefficient. Estimating this kinetic coefficient from growth experiments yields a phase-change Damk{\"o}hler number of unity, indicating a mixed regime where phase-change kinetics and transport are comparable and strongly coupled in this system. Mechanisms responsible for slowing growth as the crystal size increases are explained. Supersaturation inhomogeneities along the facets of larger crystals are predicted, which may be relevant to solvent inclusion formation during growth.",

keywords = "A.1 Heat transfer, A.1 Mass transfer, A1. Fluid flows, A1. Growth models, A2. Growth from solutions, B1. Diamond",

author = "Dossa, {Scott S.} and Ilya Ponomarev and Feigelson, {Boris N.} and Marc Hainke and Christian Kranert and Jochen Friedrich and Derby, {Jeffrey J.}",

note = "Funding Information: This manuscript is based on a Plenary lecture, “Modeling High-Pressure, High-Temperature Diamond Crystal Growth”, that was presented at the 10th International Workshop on Modeling in Crystal Growth (IWMCG-10), Xi{\textquoteright}an, China, October 16–19, 2022. We would like to thank the workshop organizers for this invitation. The authors also wish to thank the anonymous reviewers, whose insightful comments improved the manuscript. This work was supported in part by the U.S. Department of Energy, United States , under Award Number DOE/SBIR PH2 DE-SC0020604 . Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

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AU - Kranert, Christian

AU - Friedrich, Jochen

AU - Derby, Jeffrey J.

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PY - 2023/5/1

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N2 - A multi-scale, computational model is developed to describe the growth characteristics of single-crystal diamond in the High-Pressure, High-Temperature (HPHT) process. This model is the first to connect phase-change kinetics governing crystal growth to the continuum transport of carbon through the growth cell. Results show the importance of convective transport driven by buoyant flow in the metallic solvent, which increases the growth rate by nearly an order of magnitude over that obtained under diffusion alone. Parametric studies show how crystal growth may be kinetically-limited or transport-limited, depending on the value of the macroscopic kinetic coefficient. Estimating this kinetic coefficient from growth experiments yields a phase-change Damköhler number of unity, indicating a mixed regime where phase-change kinetics and transport are comparable and strongly coupled in this system. Mechanisms responsible for slowing growth as the crystal size increases are explained. Supersaturation inhomogeneities along the facets of larger crystals are predicted, which may be relevant to solvent inclusion formation during growth.

AB - A multi-scale, computational model is developed to describe the growth characteristics of single-crystal diamond in the High-Pressure, High-Temperature (HPHT) process. This model is the first to connect phase-change kinetics governing crystal growth to the continuum transport of carbon through the growth cell. Results show the importance of convective transport driven by buoyant flow in the metallic solvent, which increases the growth rate by nearly an order of magnitude over that obtained under diffusion alone. Parametric studies show how crystal growth may be kinetically-limited or transport-limited, depending on the value of the macroscopic kinetic coefficient. Estimating this kinetic coefficient from growth experiments yields a phase-change Damköhler number of unity, indicating a mixed regime where phase-change kinetics and transport are comparable and strongly coupled in this system. Mechanisms responsible for slowing growth as the crystal size increases are explained. Supersaturation inhomogeneities along the facets of larger crystals are predicted, which may be relevant to solvent inclusion formation during growth.

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KW - A1. Growth models

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Analysis of the High-Pressure High-Temperature (HPHT) growth of single crystal diamond

Abstract

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