First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5
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The concept of multiscale modeling embodies the idea that a comprehensive description of a material will require an understanding over multiple time and length scales. A multiscale model requires that descriptions at all levels be consistent with each othe ...
This thesis is concerned with the theoretical study of the physical characteristics of metallic surfaces. Ab initio quantum calculations are performed to determine the electronic properties of clean elemental metal surfaces, fully accounting for the materi ...
Reactions designed to give Se6[Sb(OTeF5)6]2 by the reaction of Se2Br2, 4Se, and 2Ag[Sb(OTeF5)6] lead to products that include [Ag2(Se6)(SO2)2][Sb(OTeF5)6]2 (1). The distorted cubic (Ag2Se6+2)n consists of a Se6 mol. bicapped by two silver cations (local D3 ...
We present new techniques that use motion planning algorithms based on probabilistic roadmaps to control 22 degrees of freedom (DOFs) of human-like characters in interactive applications. Our main purpose is the automatic synthesis of collision-free reachi ...
The metathesis reaction of TeBr4 and AgSb(OTeF5)6 in SO2 led to [TeBr3][Sb(OTeF5)6] and AgBr, and that of 2AgSb(OTeF5)6 with 7Te:TeBr4 led to [Te4][Sb(OTeF5)6]2. The crystal structure of [Cl3Te-F-TeCl3][Sb(OTeF5)6] is reported, prepd. from Te, TeBr4 and Ag ...
High-temperature Raman spectroscopy and optical microscopic observations have revealed a new metastable polymorph of CaAl2Si2O8 composition, which brings to four the number of known crystalline phases in this system. Similar to the metastable monoclinic ps ...
A disproportionation process of a metastable AlCl solution with a simultaneous ligand exchange-Cl is substituted by N(SiMe(3))(2)-leads to a [Al(69)N(SiMe(3))(2)](3-) cluster compound that can be regarded as an intermediate on the way to bulk metal f ...
