A new empirical pairwise potential model for ionic and semi-ionic oxides has been developed. Its transferability and reliability have been demonstrated by testing the potentials toward the prediction of structural and mechanical properties of a wide range of silicates of technological and geological importance. The partial ionic charge model with a Morse function is used, and it allows the modeling of the quenching of melts, silicate glasses, and inorganic crystals at high-pressure and high-temperature conditions. The results obtained by molecular dynamics and free energy calculations are discussed in relation to the prediction of structural and mechanical properties of a series of soda lime silicate glasses.

A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses / PEDONE, Alfonso; MALAVASI, Gianluca; MENZIANI, Maria Cristina; AN, Cormack; SEGRE, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 110:(2006), pp. 11780-11795. [10.1021/jp0611018]

A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses

PEDONE, Alfonso;MALAVASI, Gianluca;MENZIANI, Maria Cristina;SEGRE, Ulderico
2006

Abstract

A new empirical pairwise potential model for ionic and semi-ionic oxides has been developed. Its transferability and reliability have been demonstrated by testing the potentials toward the prediction of structural and mechanical properties of a wide range of silicates of technological and geological importance. The partial ionic charge model with a Morse function is used, and it allows the modeling of the quenching of melts, silicate glasses, and inorganic crystals at high-pressure and high-temperature conditions. The results obtained by molecular dynamics and free energy calculations are discussed in relation to the prediction of structural and mechanical properties of a series of soda lime silicate glasses.
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A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses / PEDONE, Alfonso; MALAVASI, Gianluca; MENZIANI, Maria Cristina; AN, Cormack; SEGRE, Ulderico. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 110:(2006), pp. 11780-11795. [10.1021/jp0611018]
Pedone, Alfonso; Malavasi, Gianluca; Menziani, Maria Cristina; An, Cormack; Segre, Ulderico
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/310538
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