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Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries
pressure-induced tilt grain boundaries
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2012/3/30
Atomisticsimulationsusinglatticeandmoleculardynamicswerecarriedoutonthe
{210},{310},and{410}tiltgrainboundariesofMgOasafunctionofpressureupto100
GPaatasingletemperatureof600K.Thecalculationsshowasig...
Computer simulation of the infrared and Raman activity of pyrope garnet, and assignment of calculated modes to specific atomic motions
Computer simulation Raman activity of pyrope garnet specific atomic motions
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2012/4/1
The lattice dynamics computer code PARAPOCS was successfully used to calculate the 240 vibrational frequencies of pyrope garnet, Mg3Al2Si3O12, at ambient conditions. The atomic displacement vectors (e...
Time evolution of pericline twin domains in alkali feldspars: A computer simulation study
Time evolution pericline twin domains alkali feldspars computer simulation study
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2012/4/6
Ala~ge-s~ale computer. simulation ofAl-Siordering and the corresponding development ofa twm mIcrostructure malkali feldspars is reported for the first time. In the simulation the o~der-disorder transi...
Nature of Structural Disorder in Natural Kaolinites: A New Model Based on Computer Simulation of Powder Diffraction Data and Electrostatic Energy Calculation
Energy calculation Kaolinite Layer disorder XRPD simulation
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2011/12/28
A new model for the description of the structural disorder in natural kaolinite materials is proposed, based on the stacking of two 1:1 layers and their enantiomorphs, and encompassing previously prop...
Computer Simulation of Cation Distribution in Dioctahedral 2:1 Layer Silicates Using IR-Data: Application to Mossbauer Spectroscopy of a Glauconite Sample
Cation distribution Computer simulation Glauconite Mossbauer spectra
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2011/12/31
A new approach is described to computer simulate cation distribution in octahedral sheets of dioctahedral 2:1 layer silicates with vacant trans-octahedra. This approach makes use of the information on...