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25 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Overcoming time and complexity limitations in molecular dynamics investigations of equilibrium melting

Abstract A hybrid Monte-Carlo molecular-dynamics method for determining solidus and liquidus compositions in multicomponent systems is presented that overcomes both the time limitations in conventional molecular dynamics that prevent the evolution of distinct solid and liquid compositions via diffusion and the complexity challenge that prevents use of thermodynamic assessment in systems of many components. This hybrid method is validated in the Cu–Ni system against an independent assessment of solidus and liquidus compositions based on the regular solution model. Strategies for efficient mapping of different phase diagrams, based on the thermodynamic parameter T 0 , the temperature at which two phases of the composition X 0 have equal free energies, are presented and then demonstrated for the copper-nickel fully miscible system and the gold–silicon eutectic system. A calculation of the solidus and liquidus sampled during the equilibrium melting of equiatomic CrMnFeCoNi is performed, indicating that this method has potential to be extended to the study of many component alloys.

Au-Si↗
DOE OSTI2020

Materials Data on CuNi by Materials Project

NiCu is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ni is bonded to six equivalent Ni and six equivalent Cu atoms to form NiCu6Ni6 cuboctahedra that share corners with eighteen equivalent NiCu6Ni6 cuboctahedra, edges with six equivalent NiCu6Ni6 cuboctahedra, edges with twelve equivalent CuCu6Ni6 cuboctahedra, faces with eight equivalent NiCu6Ni6 cuboctahedra, and faces with twelve equivalent CuCu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.53 Å. Cu is bonded to six equivalent Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with eighteen equivalent CuCu6Ni6 cuboctahedra, edges with six equivalent CuCu6Ni6 cuboctahedra, edges with twelve equivalent NiCu6Ni6 cuboctahedra, faces with eight equivalent CuCu6Ni6 cuboctahedra, and faces with twelve equivalent NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3 by Materials Project

Ni3Cu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to six Ni and two equivalent Cu atoms. There are two shorter (2.39 Å) and four longer (2.43 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to eight Ni atoms. All Ni–Ni bond lengths are 2.43 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi by Materials Project

NiCu is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni and six Cu atoms to form NiCu6Ni6 cuboctahedra that share corners with twelve NiCu6Ni6 cuboctahedra, edges with twelve NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent NiCu6Ni6 cuboctahedra, and faces with twelve CuCu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to ten equivalent Ni and six Cu atoms to form NiCu6Ni10 cuboctahedra that share corners with ten CuCu6Ni6 cuboctahedra, corners with twelve NiCu6Ni6 cuboctahedra, edges with eight CuCu6Ni6 cuboctahedra, edges with sixteen NiCu6Ni6 cuboctahedra, faces with sixteen equivalent NiCu6Ni10 cuboctahedra, and faces with eighteen CuCu6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. All Ni–Cu bond lengths are 2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with twelve CuCu6Ni6 cuboctahedra, edges with twelve equivalent NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with twelve equivalent NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Ni bond lengths are 2.51 Å. All Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ni by Materials Project

NiCu3 is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Cu atoms. There are four shorter (2.46 Å) and two longer (2.50 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Cu atoms. All Cu–Cu bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3 by Materials Project

Ni3Cu is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.50 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with four equivalent NiCu4Ni8 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with six equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. All Ni–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi by Materials Project

NiCu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ni is bonded in a 8-coordinate geometry to six equivalent Ni and four equivalent Cu atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.45 Å. Cu is bonded in a 8-coordinate geometry to four equivalent Ni and six equivalent Cu atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗