Published online by Cambridge University Press: 09 July 2018
Nous présentons une méthode de calcul de l'énergie totale d'une structure cristallińe (énergie électrostatique, énergie de van der Waals, et énergie de répulsion). Nous utilisons ensuite cette méthode pour étudier une série de phyllosilicates (talc, pyrophyllite, muscovite et phlogopite), pour comparer et discuter leurs propriétés physico-chimiques en particulier l'énergi de liaison interfoliaire et la distance interlamellaire. Nous constatons que des méthodes de calcul, basées sur des expressions empiriques différentes de l'énergie de répulsion, conduisent à des résultats relatifs analogues. Nous vérifions que la distance interlamellaire calculée approche la distance mesurée à 0·1 Å près. Nous calculons des énergies de liaison interfoliaire du talc et de la pyrophyllite (de l'ordre de 30 Kcal/mol) plus faibles que celles de la muscovite et de la phlogopite (de l'ordre de 60 Kcal/mol).
A calculation method for the total energy of a crystal structure (electrostatic, van der Waals and repulsion energies) is given. This is used to compare and discuss crystallochemical properties of talc, pyrophyllite, muscovite and phlogopite, in particular bonding energy and interlamellar distance. Different calculation methods based on different empirical formulae for the repulsion energy give closely similar results. The calculated interlamellar distances are within 0·1 Å of the measured distances. The bonding energy for talc and pyrophyllite (∼30 Kcal/mol) is weaker than that for muscovite and phlogopite (∼60 Kcal/mol).
To send this article to your Kindle, first ensure no-reply@cambridge.org is added to your Approved Personal Document E-mail List under your Personal Document Settings on the Manage Your Content and Devices page of your Amazon account. Then enter the ‘name’ part of your Kindle email address below. Find out more about sending to your Kindle. Find out more about saving to your Kindle.
Note you can select to save to either the @free.kindle.com or @kindle.com variations. ‘@free.kindle.com’ emails are free but can only be saved to your device when it is connected to wi-fi. ‘@kindle.com’ emails can be delivered even when you are not connected to wi-fi, but note that service fees apply.
Find out more about the Kindle Personal Document Service.
To save this article to your Dropbox account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you used this feature, you will be asked to authorise Cambridge Core to connect with your Dropbox account. Find out more about saving content to Dropbox.
To save this article to your Google Drive account, please select one or more formats and confirm that you agree to abide by our usage policies. If this is the first time you used this feature, you will be asked to authorise Cambridge Core to connect with your Google Drive account. Find out more about saving content to Google Drive.