An automatic tool (named CLUSTER) for the prediction of the most probable crystal phases that can separatefrom glasses has been developed. The program analyzes the output of molecular dynamics simulations ofglasses or glass ceramics, systematically sampling the ratios of the ions in different portions of the simulationbox and comparing them to the stoichiometric ratio of compositionally equivalent crystalline phases retrievedfrom a crystal structure database. The efficacy of the similarity index elaborated has been judged by comparingthe results obtained with the crystal phases identified by XRD analysis after thermal treatment in a series ofmulticomponent potential bioactive glasses and glass ceramics for which the advantages of rational-designederosion-controlled release is straightforward.

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses / Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 109:(2005), pp. 21586-21592. [10.1021/jp0546857]

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses

LUSVARDI, Gigliola;MALAVASI, Gianluca;MENABUE, Ledi;MENZIANI, Maria Cristina;PEDONE, Alfonso;SEGRE, Ulderico
2005

Abstract

An automatic tool (named CLUSTER) for the prediction of the most probable crystal phases that can separatefrom glasses has been developed. The program analyzes the output of molecular dynamics simulations ofglasses or glass ceramics, systematically sampling the ratios of the ions in different portions of the simulationbox and comparing them to the stoichiometric ratio of compositionally equivalent crystalline phases retrievedfrom a crystal structure database. The efficacy of the similarity index elaborated has been judged by comparingthe results obtained with the crystal phases identified by XRD analysis after thermal treatment in a series ofmulticomponent potential bioactive glasses and glass ceramics for which the advantages of rational-designederosion-controlled release is straightforward.
2005
109
21586
21592
A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses / Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - ELETTRONICO. - 109:(2005), pp. 21586-21592. [10.1021/jp0546857]
Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/592243
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