A benchmark of ten classical force fields identifies REAXFF R4/R3 and MEAM M1/M2 as the most reliable for simulating titanium carbide and nitride MXene structures and elastic constants, and reports the first computed linear compressibilities for these MXenes.
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Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
A benchmark of ten classical force fields identifies REAXFF R4/R3 and MEAM M1/M2 as the most reliable for simulating titanium carbide and nitride MXene structures and elastic constants, and reports the first computed linear compressibilities for these MXenes.