{"title":"形成网络的液态GeO2的结构转变和异常扩散","authors":"M. T. Lan, N. Hong","doi":"10.1139/cjp-2022-0270","DOIUrl":null,"url":null,"abstract":"In this study, we simulated the structural transformation and self-diffusion mechanism in liquid GeO<sub>2</sub> oxide system. Under compression, structure of liquid GeO<sub>2</sub> model tends to transform gradually from low-density phase to high-density phase. Concentration of basic structural units can be determined via density of material model. The average Ge-O bond distance in GeO<sub>4</sub> tetrahedra is smaller than the ones in GeO<sub>5</sub> pentahedra and GeO<sub>6</sub> octahedra. Each GeO<sub>x</sub> polyhedron always exists a Ge-O bond with the longest length (the weakest bond). The diffusion mechanism in liquid GeO<sub>2</sub> Oxide system is via the breaking the weakest bonds that accompanying the change local coordination environment of Ge cations. The longest Ge-O bond in a GeO<sub>5</sub> pentahedron is very weak in comparison to the one in other polyhedra. The diffusivity is significantly dependent on the number of GeO<sub>5</sub> pentahedra. The increase of GeO<sub>5</sub> under compression is the origin of anomalous diffusion in liquid GeO<sub>2</sub> oxide. The increase of average Ge-O bond distance under compression is also clarified in this work.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2023-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural transformation and anomalous diffusion in network forming liquid GeO2\",\"authors\":\"M. T. Lan, N. Hong\",\"doi\":\"10.1139/cjp-2022-0270\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, we simulated the structural transformation and self-diffusion mechanism in liquid GeO<sub>2</sub> oxide system. Under compression, structure of liquid GeO<sub>2</sub> model tends to transform gradually from low-density phase to high-density phase. Concentration of basic structural units can be determined via density of material model. The average Ge-O bond distance in GeO<sub>4</sub> tetrahedra is smaller than the ones in GeO<sub>5</sub> pentahedra and GeO<sub>6</sub> octahedra. Each GeO<sub>x</sub> polyhedron always exists a Ge-O bond with the longest length (the weakest bond). The diffusion mechanism in liquid GeO<sub>2</sub> Oxide system is via the breaking the weakest bonds that accompanying the change local coordination environment of Ge cations. The longest Ge-O bond in a GeO<sub>5</sub> pentahedron is very weak in comparison to the one in other polyhedra. The diffusivity is significantly dependent on the number of GeO<sub>5</sub> pentahedra. The increase of GeO<sub>5</sub> under compression is the origin of anomalous diffusion in liquid GeO<sub>2</sub> oxide. The increase of average Ge-O bond distance under compression is also clarified in this work.\",\"PeriodicalId\":9413,\"journal\":{\"name\":\"Canadian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2023-03-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1139/cjp-2022-0270\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2022-0270","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Structural transformation and anomalous diffusion in network forming liquid GeO2
In this study, we simulated the structural transformation and self-diffusion mechanism in liquid GeO2 oxide system. Under compression, structure of liquid GeO2 model tends to transform gradually from low-density phase to high-density phase. Concentration of basic structural units can be determined via density of material model. The average Ge-O bond distance in GeO4 tetrahedra is smaller than the ones in GeO5 pentahedra and GeO6 octahedra. Each GeOx polyhedron always exists a Ge-O bond with the longest length (the weakest bond). The diffusion mechanism in liquid GeO2 Oxide system is via the breaking the weakest bonds that accompanying the change local coordination environment of Ge cations. The longest Ge-O bond in a GeO5 pentahedron is very weak in comparison to the one in other polyhedra. The diffusivity is significantly dependent on the number of GeO5 pentahedra. The increase of GeO5 under compression is the origin of anomalous diffusion in liquid GeO2 oxide. The increase of average Ge-O bond distance under compression is also clarified in this work.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.