Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling
The evolution of the microstructure of materials is primarily governed by defect-mediated diffusion. Here, we examine the intriguing role played by vacancies in tungsten, a strategic metal for high-temperature fusion-energy systems. We address the existing apparent contradictions between experimenta...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2025-02-01
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| Series: | PRX Energy |
| Online Access: | http://doi.org/10.1103/PRXEnergy.4.013008 |
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| author | Anruo Zhong Clovis Lapointe Alexandra M. Goryaeva Kazuto Arakawa Manuel Athènes Mihai-Cosmin Marinica |
| author_facet | Anruo Zhong Clovis Lapointe Alexandra M. Goryaeva Kazuto Arakawa Manuel Athènes Mihai-Cosmin Marinica |
| author_sort | Anruo Zhong |
| collection | DOAJ |
| description | The evolution of the microstructure of materials is primarily governed by defect-mediated diffusion. Here, we examine the intriguing role played by vacancies in tungsten, a strategic metal for high-temperature fusion-energy systems. We address the existing apparent contradictions between experimental observations indicating the presence of voids and theoretical predictions of vacancy self-repulsion by employing both experimental and theoretical methods. We have designed a transmission-electron-microscopy experiment and developed a theoretical data-driven approach using the Bayesian adaptive biasing force method to investigate the finite-temperature properties of mono- and di-vacancies and characterize their relative stability via their formation free energies. Our investigation reveals that di-vacancies are energetically unfavorable at low temperatures but stabilize entropically as the temperature increases. This result is entirely consistent with experimental observations of the clustering of quenched-in vacancies in tungsten during reannealing treatments at intermediate temperatures. This work provides critical insights into the temperature-dependent stability of defects, bridging the gap between theoretical predictions and experimental observations, with significant implications for the design and optimization of high-temperature materials for fusion. |
| format | Article |
| id | doaj-art-0a2cc553693c4a03bf24e768ba0f7b46 |
| institution | DOAJ |
| issn | 2768-5608 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Energy |
| spelling | doaj-art-0a2cc553693c4a03bf24e768ba0f7b462025-08-20T03:12:23ZengAmerican Physical SocietyPRX Energy2768-56082025-02-014101300810.1103/PRXEnergy.4.013008Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian SamplingAnruo ZhongClovis LapointeAlexandra M. GoryaevaKazuto ArakawaManuel AthènesMihai-Cosmin MarinicaThe evolution of the microstructure of materials is primarily governed by defect-mediated diffusion. Here, we examine the intriguing role played by vacancies in tungsten, a strategic metal for high-temperature fusion-energy systems. We address the existing apparent contradictions between experimental observations indicating the presence of voids and theoretical predictions of vacancy self-repulsion by employing both experimental and theoretical methods. We have designed a transmission-electron-microscopy experiment and developed a theoretical data-driven approach using the Bayesian adaptive biasing force method to investigate the finite-temperature properties of mono- and di-vacancies and characterize their relative stability via their formation free energies. Our investigation reveals that di-vacancies are energetically unfavorable at low temperatures but stabilize entropically as the temperature increases. This result is entirely consistent with experimental observations of the clustering of quenched-in vacancies in tungsten during reannealing treatments at intermediate temperatures. This work provides critical insights into the temperature-dependent stability of defects, bridging the gap between theoretical predictions and experimental observations, with significant implications for the design and optimization of high-temperature materials for fusion.http://doi.org/10.1103/PRXEnergy.4.013008 |
| spellingShingle | Anruo Zhong Clovis Lapointe Alexandra M. Goryaeva Kazuto Arakawa Manuel Athènes Mihai-Cosmin Marinica Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling PRX Energy |
| title | Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling |
| title_full | Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling |
| title_fullStr | Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling |
| title_full_unstemmed | Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling |
| title_short | Unraveling Temperature-Induced Vacancy Clustering in Tungsten: From Direct Microscopy to Atomistic Insights via Data-Driven Bayesian Sampling |
| title_sort | unraveling temperature induced vacancy clustering in tungsten from direct microscopy to atomistic insights via data driven bayesian sampling |
| url | http://doi.org/10.1103/PRXEnergy.4.013008 |
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