Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl
The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems....
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| Format: | Article |
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MDPI AG
2021-07-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/8/906 |
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| author | Erdong Lu Jonathan S. Van Buskirk Jingxiang Cheng Daniel C. Fredrickson |
| author_facet | Erdong Lu Jonathan S. Van Buskirk Jingxiang Cheng Daniel C. Fredrickson |
| author_sort | Erdong Lu |
| collection | DOAJ |
| description | The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K<sub>3</sub>Au<sub>5</sub>Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu<sub>2</sub>-type KAu<sub>2</sub> phases. In this way, K<sub>3</sub>Au<sub>5</sub>Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization. |
| first_indexed | 2024-03-10T08:54:35Z |
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| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T08:54:35Z |
| publishDate | 2021-07-01 |
| publisher | MDPI AG |
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| series | Crystals |
| spelling | doaj.art-6a8003bf38cc4bd7b0332f9f815b4ec82023-11-22T07:16:38ZengMDPI AGCrystals2073-43522021-07-0111890610.3390/cryst11080906Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>TlErdong Lu0Jonathan S. Van Buskirk1Jingxiang Cheng2Daniel C. Fredrickson3Department of Chemistry, University of Wisconsin–Madison, 1101 University Avenue, Madison, WI 53706, USADepartment of Chemistry, University of Wisconsin–Madison, 1101 University Avenue, Madison, WI 53706, USADepartment of Chemistry, University of Wisconsin–Madison, 1101 University Avenue, Madison, WI 53706, USADepartment of Chemistry, University of Wisconsin–Madison, 1101 University Avenue, Madison, WI 53706, USAThe tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K<sub>3</sub>Au<sub>5</sub>Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu<sub>2</sub>-type KAu<sub>2</sub> phases. In this way, K<sub>3</sub>Au<sub>5</sub>Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.https://www.mdpi.com/2073-4352/11/8/906intermetallicsatomic size effectschemical pressureintergrowththeoretical tools |
| spellingShingle | Erdong Lu Jonathan S. Van Buskirk Jingxiang Cheng Daniel C. Fredrickson Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl Crystals intermetallics atomic size effects chemical pressure intergrowth theoretical tools |
| title | Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl |
| title_full | Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl |
| title_fullStr | Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl |
| title_full_unstemmed | Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl |
| title_short | Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K<sub>3</sub>Au<sub>5</sub>Tl |
| title_sort | tutorial on chemical pressure analysis how atomic packing drives laves zintl intergrowth in k sub 3 sub au sub 5 sub tl |
| topic | intermetallics atomic size effects chemical pressure intergrowth theoretical tools |
| url | https://www.mdpi.com/2073-4352/11/8/906 |
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