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Creator:

Alderson Andres

Resource Type:

Contributor:

Alderson Kim L., Evans Kenneth E., Grima Joseph N., Williams Mark R., Davies Philip J.

Abstract:

Molecular mechanics simulations have been performed to undertake a systematic investigation into the structure and mechanical properties of α-cristobalite undergoing uniaxial loading along each of the 3 mutually orthogonal principal directions and also hydrostatic pressure loading. Simulations were performed using both the BKS and Burchart force-fields. The simulations indicate that pressure loading and uniaxial loading along the x3 direction leads to uniform variation of the four independent Si-O-Si intertetrahedral angles, indicativ of cooperative tetrahedral rotation about tetrahedr l axes which transform the α-cristobalite structure into the 'idealised' β-cristobalite structure. Uniaxial loading along either of the transverse directions (x1 and x2) leads to a divergence of the intertetrahedral angles, consistent with tetrahedral rotation about the tetrahedral axes which transform the idealised β-cristobalite structure into the 'ordered' β-cristobalite structure. The data also indicate that a phase transi ion to one of the proposed β phases may be induced by a negative hydrostatic pressure or tensile stress along x3. The phase transition is accompanied by a change in sign of some of the Poisson's ratios (i.e. from positive to negative). A negative hydrostatic pressure is also predicted to lead to conversion of initially positive to negative Poisson's ratio values (within the same phase).

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application/pdf

Resource Identifier:

oai:lib.psnc.pl:564

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Object collections:

PSNC Institutional Repository > Computational Methods in Science and Technology

PSNC Institutional Repository > Computational Methods in Science and Technology > 2004

PSNC Institutional Repository > Computational Methods in Science and Technology > 2004 > Volume 10(2)2004

Last modified:

Jul 31, 2014

In our library since:

May 26, 2014

Number of object content hits:

225

All available object's versions:

https://lib.psnc.pl/publication/665

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Volume 10(2) 2004

Edition name	Date
Molecular Modelling of the Deformation Mechanisms Acting in Auxetic Silica	Jul 31, 2014

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