Spatial chemistry of the aluminium-platinum compounds: a quantum chemical approach

被引：14

作者：

Baranov, Alexey ^{[1
]}

Kohout, Miroslav ^{[1
]}

Wagner, Frank R. ^{[1
]}

Grin, Yuri ^{[1
]}

Bronger, Welf ^{[1
]}

机构：

[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2007年 / 222卷 / 10期

关键词：

CRYSTAL-STRUCTURE; VOLUME CHEMISTRY; PHASES; PT8AL21; ALLOYS; BINARY;

D O I：

10.1524/zkri.2007.222.10.527

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

It was shown by quantum chemical calculations (TB-LMTO-ASA) for the compounds of the system aluminium-platinum that the Bader's atomic volumes and charges of platinum and aluminium atoms change with the concentration. This behaviour is in contrast to Vegard's approach which assumes constant volume increments of the constituents in the whole concentration region. Introducing the variation of the atomic volume with the composition extends the Vegard's approach and allows non-linear and even non-monotonic slope of the atomic volume vs concentration dependency, which is observed experimentally in several systems.

引用

页码：527 / 531

页数：5

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