My guess is this was about 3 things. 1. The OC position. Diaco and Benedict clashed over who it would be. 2. Offensive coaches. Diaco tried to insure his other offensive coaches didn't get replaced. 3. Tickets. Benedict saw the base totally cratering if Diaco came back. They can't be playing in front of 10000 every week.
There is also another huge reason he got fired. I can't quote or link it now because I am on my phone, but I read an article from some Notre Dame site last night that I haven't seen referenced here yet. But it essentially said that DB had insisted that BD had to take significant training in both communication and in media relations--and Diaco refused and insisted he didn't need it. Diaco insisted that he didn't need the training and he needed to focus his time on "football."
This sounds like as big a reason as any as to why DB would have had a change of heart. We all know that those two areas are significant area of improvement for BD, and if he refused, would show just how blind he was to his faults and his inability to change.
My guess is that this was a huge reason DB decided to act now, and a key to getting Herbst and the admin on board with the change.