Design of new materials whose use involves chemical bonding, by means of a descriptor of this bond

摘要

Specifying or selecting a new material MAB with an active element AB includes estimating a particular property as follows. First descriptors DXY for a range of materials MXY are determined; each material has an index RXY for the particular property. The correlation RXY = f(DXY) and the value of DAB for MAB are both determined. Then the value of MAB is estimated from RAB. Independent claims are included for the following: (a) In the above method the descriptors are found by identifying their crystalline characteristics, calculating the total energy in a single chemical bond and then iteratively finding an optimal value for this energy. The calculation is repeated by first eliminating the A atoms and then the B atoms. From this it is possible to determine the optimum number of atoms A and B and to calculate the value of the descriptor. (b) The method of calculating descriptors as in (a). (c) Use of either of the above methods in the formation or modification or prevention of a chemical reaction.