Abstract
Thermal expansion of FeNi Invar and zinc-blende CdTe from the view point of local structure
Highlights
Since the discovery of anomalously large negative thermal expansion (NTE) in ZrW2O8 over an extremely wide temperature range in 1996[1], NTE has revived as a hot topic in structural solid-state chemistry and physics[2], and novel NTE materials such as Zn(CN)2 have extensively been reported[3]
We found that the quantum statistical perturbation theory successfully gives analytical expressions for the extended x-ray absorption fine structure (EXAFS) cumulants of a diatomic system
Fundamental quantum mechanical theories of thermal expansion were at first described in the quantum statistical perturbation and path-integral frameworks
Summary
Since the discovery of anomalously large negative thermal expansion (NTE) in ZrW2O8 over an extremely wide temperature range in 1996[1], NTE has revived as a hot topic in structural solid-state chemistry and physics[2], and novel NTE materials such as Zn(CN) have extensively been reported[3]. The EXAFS cumulants defined in eq (2) is analytically derived, using the quantum statistical perturbation theory[7] for the description of thermal expansion and other thermodynamical properties of a simple two-body system such as a diatomic Br2 molecule. The EAM scheme inherently treats manybody forces of metallic bonds, the pair potential scheme is guaranteed in the Taylor expansion This comes from the assumption that the embedding energy Fi is described only as a function of the sum of the spherically averaged atomic density of electrons, which depends only on the interatomic distance. Eq (33) can be employed by replacing the first term of the total adiabatic potential in eq (27) with eq (32)
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