Prediction of the crystal structure types of equiatomic ternary silicides and germanidesстатья
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Дата последнего поиска статьи во внешних источниках: 8 января 2017 г.
Аннотация:New unsynthesized equiatomic ABX (A and B are various metals; X = Si or Ge) compounds are predicted, and their types of crystal structure are forecasted under standard conditions. Only the data on the properties of the elements-components of compounds are used for their prediction. The calculations are performed using a special-purpose software package of computer analysis of information intended for searching for regularities in databases on the properties of inorganic compounds, and this package is based on the methods of precedent pattern recognition. Computer analysis of the data on the well-known compounds shows that the functions that are most important for the classification of systems in the sign of formation or absence of equiatomic compounds are M(A) × M(B) and I(A) × I(X), where M is the Mendeleev-Pettifor number of element A or B and I is the thermal conductivity of element A or X. The parameters that most strongly separate compounds for crystal chemical classification are functions T(A) + T(B) (where T is the melting temperature of element A or B), I(A), M(A) × M(B), and I(A) × I(X).