Systems and methods for designing new materials for superlubricity

A computational system for designing new materials having superlubricity, comprising:

• a user interface configured to receive an input from a user;
• a display;
• a memory, and
• a processing circuit comprising a processor, the processing circuit configured to:
• receive instructions for developing a computational supercell comprising a number of unit cells of a base material via the user interface, each unit cell comprising a number of atoms of the base material;
• develop the supercell;
• receive information corresponding to an impurity material via the user interface;
• replace a randomly chosen number of atoms of the base material with an impurity atom of an impurity material to form a candidate material, the impurity material comprising a noncarbonaceous material;
• determine a volumetric strain of the candidate material;
• in response to the volumetric strain exceeding a predetermined threshold, the predetermined threshold corresponding to a volumetric strain of equal to or greater than 2%, determine that the candidate material has superlubricity;
• and
• display the candidate material on the display.