According to English Language & Usage Stack Exchange, it's primarily materials science because material science already meant something else when the field of study came into being in the 1910s.
In an answer submitted by user Peter Shor...
It's materials science because material is also an adjective. The phrase material science, as opposed to, say, spiritual science, was used before people started studying the science of materials. Consider this Ngram:
If you search in Google Books for "material science" before 1910, you get hits like
What does material science know about things of the soul? The world of spirit outside material science. Material science takes up the objects of the world and interprets them.
Presumably, the science of materials was named materials science to avoid confusion with this phrase.
I don't know what Peter Shor's bona fides are, but it sounds like a good answer to me.
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