2008
DOI: 10.1002/ange.200800333
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Experimental Substantiation of the “Energy Landscape Concept” for Solids: Synthesis of a New Modification of LiBr

Abstract: Our approach towards synthesis planning in solid-state chemistry is based on the so-called energy landscape concept.[1] Here, each chemical compound capable of existing for a given period of time in a given (equilibrium) geometry is associated with a locally ergodic minimum region on the energy landscape over the configuration space.[2] As a special feature of this approach, full reference is given to metastable configurations. Thus, for the alkali-metal halides, which at ambient conditions preferably adopt th… Show more

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Cited by 24 publications
(11 citation statements)
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“…The in-principle feasibility has been shown at the example of the quasi-binary system LiBr-NaBr. All computational results agree with the-admittedly scarce-experimental knowledge available: LiBr has been shown to exist as a metastable Wurtzite-type polymorph, [24] and LiBr-LiI form a metastable Wurtzite-type solid solution with a large miscibility gap. [25,26] Interestingly, just including the dominant contribution to the entropy of formation, that is, the ideal entropy of mixing, has yielded quite pleasing results.…”
supporting
confidence: 82%
“…The in-principle feasibility has been shown at the example of the quasi-binary system LiBr-NaBr. All computational results agree with the-admittedly scarce-experimental knowledge available: LiBr has been shown to exist as a metastable Wurtzite-type polymorph, [24] and LiBr-LiI form a metastable Wurtzite-type solid solution with a large miscibility gap. [25,26] Interestingly, just including the dominant contribution to the entropy of formation, that is, the ideal entropy of mixing, has yielded quite pleasing results.…”
supporting
confidence: 82%
“…Beispiele für solche Experimente sind die Untersuchung der Kristallisation von SAPO-34, [58] von Zeolith A, [59] von ALPO-4, [60] von ULM und MIL [61] und von borhaltigem ZSM-5. [62] [66] In den letzten Jahren sind weitere theoretische Arbeiten zur Syntheseplanung erschienen, in denen z. B. Hochdruckphasen durch eine systematische Erkundung der Energielandschaft mittels Ab-initio-Verfahren identifiziert wurden.…”
Section: In-situ-(transmissions-)elektronenmikroskopieunclassified
“…B. Lit. [19a, 64] [66] In den letzten Jahren sind weitere theoretische Arbeiten zur Syntheseplanung erschienen, in denen z. B. Hochdruckphasen durch eine systematische Erkundung der Energielandschaft mittels Ab-initio-Verfahren identifiziert wurden.…”
Section: In-situ-(transmissions-)elektronenmikroskopieunclassified
“…Providing energy into the system to overcome the smaller activation energy, E a,1 , for the metastable phase but not sufficient to overcome the larger activation energy, E a,2 , required to form the thermodynamic product traps the metastable product. In the 70s this concept was capitalized on by metallurgists seeking novel metallic glasses [2][3][4] and more recently metastable films precursors have been used to systematically prepare new compounds, understand nucleation barriers to compound formation and to better understand the energy landscapes made accessible by deposited films [5][6][7][8][9][10][11][12][13][14][15][16][17].…”
Section: Introductionmentioning
confidence: 99%