A method for regulating the average atomic cluster size of amorphous alloys
A technology for amorphous alloys and atomic clusters, which is applied in the field of regulation of the average atomic cluster size of amorphous alloys to achieve the effects of simple implementation, high efficiency, controllability and repeatability
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Embodiment 1
[0033] A method for regulating the average atomic cluster size of an amorphous alloy, the specific operation steps are as follows:
[0034] Step 1, calculate Fe 84 Si 10 B 6 (The subscript number in the chemical formula is at%) The change of the average atomic cluster size of the amorphous alloy melt with the melt temperature: first use molecular dynamics or / and first-principles molecular dynamics simulation method to calculate Fe 84 Si 10 B 6 The two-body distribution function of the alloy melt changes with the melt temperature, and then the area of the first neighbor peak at different temperatures is calculated to obtain the corresponding average atomic coordination number of the first neighbor layer and the atomic group corresponding to the coordination number The average cluster size, and the calculation results of the average atomic cluster size with the melt temperature, as the basis for selecting the average atomic cluster size;
[0035] Step 2, determine Fe from...
Embodiment 2
[0040] A method for regulating the average atomic cluster size of an amorphous alloy, the specific operation steps are as follows:
[0041] Step 1, calculate Fe 84 Si 10 B 6 (The subscript number in the chemical formula is at%) The change of the average atomic cluster size of the amorphous alloy melt with the melt temperature: firstly, the molecular dynamics or the first-principle molecular dynamics simulation method is used to calculate Fe 84 Si 10 B 6 The two-body distribution function of the alloy melt changes with the melt temperature, and then the first neighbor peak area at different temperatures is calculated to obtain the average atomic coordination number of the first neighbor layer and the average size of the atomic cluster corresponding to the coordination number , and the calculation results of the average atomic cluster size changing with the melt temperature, as the basis for selecting the average atomic cluster size;
[0042] Step 2, determine Fe from the a...
Embodiment 3
[0047] A method for regulating the average atomic cluster size of an amorphous alloy, the specific operation steps are as follows:
[0048] Step 1, calculate Fe 84 Si 10 B 6 (The subscript number in the chemical formula is at%) The change of the average atomic cluster size of the amorphous alloy melt with the melt temperature: firstly, the molecular dynamics or the first-principle molecular dynamics simulation method is used to calculate Fe 84 Si 10 B 6 The two-body distribution function of the alloy melt changes with the melt temperature, and then the first neighbor peak area at different temperatures is calculated to obtain the average atomic coordination number of the first neighbor layer and the average size of the atomic cluster corresponding to the coordination number , and the calculation results of the average atomic cluster size changing with the melt temperature, as the basis for selecting the average atomic cluster size;
[0049] Step 2, determine Fe from the a...
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