Systems and methods for designing new materials for superlubricity

1. A method for designing new materials for superlubricity, comprising;

developing, on a computational system, a computational supercell comprising a number of unit cells of a base material, each unit cell comprising a number of atoms of the base material;

replacing, by the computational system, 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;

determining, by the computational system, 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%, determining, by the computational system, that the candidate material has superlubricity; and

displaying, by the computational system, the candidate material to a user if the candidate material has superlubricity.

2. The method of claim 1 , further comprising:

determining, by the computational system, a substitution energy for replacing an atoms of the base material with an impurity atom, the substitution energy corresponding to the volumetric strain.

3. The method of claim 1 , wherein the volumetric strain exceeding the predetermined threshold corresponds to the base material being amorphized.

4. The method of claim 1 , wherein the volumetric strain is determined, by the computational system, via density functional theory calculations performed within a generalized gradient approximation in a projector augmented plane wave formalism implemented in Vienna Ab initio Simulation Package (VASP).

5. The method of claim 4 , further comprising determining, by the computational system, an exchange correlation for replacing the randomly chosen z atoms of the base material, the exchange correlation described by a Perdew-Burke-Ernzerhof (PBE) functional using pseudopotentials supplied by VASP.

6. The method of claim 1 , further comprising using periodic boundary conditions, by the computational system, in all directions of the candidate material.

7. The method of claim 1 , further comprising:

setting, by the computational system, a plane-wave cut off in a range of 500-550 eV; and

using, by the computational system, a Γ-centered 6×6×6 k grid to sample a Brillouin zone of the candidate material.

8. The method of claim 1 , further comprising optimizing, by the computational system, atomic positions, a volume and a shape of the computational supercell until a total energy of the computation supercell converges to within 1 meV per atom.

9. The method of claim 1 , wherein the base material consists essentially of a carbon material, and the impurity material comprises one of a phosphorene or a transition metal dichalcogenide.

10. 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.

11. The computational system of claim 10 , further comprising:

determine a substitution energy for replacing an atom of the base material with an impurity atom, the substitution energy corresponding to the volumetric strain.

12. The computational system of claim 10 , wherein the volumetric strain exceeding the predetermined threshold corresponds to the base material being amorphized.

13. The computational system of claim 10 , wherein the processing circuit is configured to determine the volumetric strain via density functional theory calculations performed within a generalized gradient approximation in a projector augmented plane wave formalism implemented in Vienna Ab initio Simulation Package (VASP).

14. The computational system of claim 13 , wherein the processing circuit is further configured to determine an exchange correlation for replacing the randomly chosen z atoms of the base material, the exchange correlation described by a Perdew-Burke-Ernzerhof (PBE) functional using pseudopotentials supplied by VASP.

15. The computational system of claim 10 , wherein the processing circuit is further configured to use periodic boundary conditions in all directions of the candidate material.

16. The computational system of claim 10 , wherein the processing circuit is further configured to:

set a plane-wave cut off in a range of 500-550 eV; and

use a Γ-centered 6×6×6 k grid to sample a Brillouin zone of the candidate material.

17. The computational system of claim 10 , wherein the processing circuit is further configured to optimize atomic positions, a volume and a shape of the computational supercell until a total energy of the computation supercell converges to within 1 meV per atom.

18. The computational system of claim 10 , wherein the base material consists essentially of a carbon material, and the impurity material comprises one of a phosphorene or a transition metal dichalcogenide.