Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures

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dc.contributor.advisor Arroyave , Raymundo en_US
dc.contributor.committeeMember Cagin , Tahir en_US
dc.creator Williams , Michael Eric en_US
dc.date.accessioned 2010 -01 -15T00 :12 :44Z
dc.date.accessioned 2014 -02 -19T19 :32 :41Z
dc.date.available 2010 -01 -15T00 :12 :44Z
dc.date.available 2014 -02 -19T19 :32 :41Z
dc.date.created 2008 -05 en_US
dc.date.issued 2009 -05 -15 en_US
dc.identifier.uri http : / /hdl .handle .net /1969 .1 /ETD -TAMU -2779
dc.description.abstract In thiswork we present the development of a method for the prediciton of finite temperature elastic and thermodynamic properties of cubic , non -magnetic unary and binary metals from first principles calculations . Vibrational , electronic and anharmonic contributions to the free energy are accounted for while magnetic effects are neglected . The method involves the construction of a free energy surface in volume /temperature space through the use of quasi -harmonic lattice dynamics . Additional strain energy calculations are performed and fit to the derived thermal expansion to present the temperature dependence of single crystal elastic constants . The methods are developed within the framework of density functional theory , lattice dynamics , and finite elasticity . The model is first developed for FCC aluminum and BCC tungsten which demonstrate the validity of the model as well as some of the limitations arising from the approximations made such as the effects of intrinsic anharmonicity . The same procedure is then applied to the B2 systems NiAl , RuAl and IrAl which are considred for high temperature applications . Overall there is excellent correlation between the calculated properties and experimentally tabulated values . Dynamic methods for the prediction of temperature dependent properties are also introduced and a groundwork is laid for future development of a robust method . en_US
dc.format.medium electronic en_US
dc.format.mimetype application /pdf en_US
dc.language.iso en _US en_US
dc.subject First principles en_US
dc.title Ab -initio elastic and thermodynamic properties of high -temperature cubic intermetallics at finite temperatures en_US
dc.type Book en
dc.type.genre Electronic Thesis en_US
dc.type.material text en_US
dc.format.digitalOrigin born digital en_US


Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures. Available electronically from http : / /hdl .handle .net /1969 .1 /ETD -TAMU -2779 .

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