[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

for WIEN2k users Betreff: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k Alloys are nowadays studied by the so-called cluster expansion, where the cluster interaction parameters are obtained from supercells with several different configurations (you don't need all

[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

] Structure Generation of Solid Solution inWien2k To make a solid solution like this you need to generate a supercell and occupy 60% of the sites with A, and 40% of the sites with B. The supercell needs to be large enough for this to represent an effective random distribution, and you can probably find

[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

list for WIEN2k users Subject: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k To make a solid solution like this you need to generate a supercell and occupy 60% of the sites with A, and 40% of the sites with B. The supercell needs to be large enough