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Molecular dynamics simulation of effects of solutes on dislocation propagation in Ni-based superalloys

Ni-based superalloys are used in the hot sections of jet turbine engines because of their high strength, stability and resistance to oxidation. The properties of these alloys can be further optimized by adding alloying elements. Therefore, a fundamental knowledge on the effect of different elements on properties of Ni-based superalloys is required. Molecular dynamics simulation could shed light here but its application is hindered by the absence of reliable and computationally cheap semi-empirical potential of the interatomic interaction for 4 and more element alloys. We will present a new Ni-Al-Cr-Nb Finnis-Sinclair (FS) potential specially designed to simulate the dislocation propagation from to  phase. In order to construct this potential, we designed a special algorithm to incorporate the data on element partitioning in the potential development procedure. For example, it is known from experiment, that Cr is mostly present in the gamma phase. Figure 1 shows a snapshot obtained after equilibration of the model of the Ni68Al17Cr15 alloy at T=1000 K using the hybrid Monte-Carlo (MC)/molecular dynamics (MD) simulation with the developed semi-empirical potential. One can clearly see that the Cr partitioning is in agreement with the experimental data. We will discuss the developed algorithm to incorporate the solute partition data in details. Using the developed semi-empirical potential, we first investigated the effect of anti-site defects in the  phase on the single dislocation propagation. It was found that the dislocation velocity increases with the increasing of the anti-site defect concentration. This effect was attributed to smaller number of Al-Al pairs forming during the dislocation migration in the presence of the anti-site defects. Next, we investigated the effect of Nb on the dislocation pair propagation in the Kolbe mechanism. It was found that the addition of Nb leads to considerable decrease in the dislocation propagation rate. This is in agreement with the experimental data on the effect of Nb on the creep resistance of the Ni-based superalloys. We will discuss the origin of this effect.

Mikhail I. Mendelev↗
DOE OSTI2022

Ta-containing Fe-Ni based superalloys with high strength and oxidation resistance for high-temperature applications

A Fe—Ni based alloy comprising, in weight percent: Ni 30-35; Cr 12-14; Al 3-5; Ti 0-2; Ta 2-8; C<=0.05; B<=0.005; Zr<=0.2; Si<0.5; where Cr/(Cr+Fe+Ni)=0.125-0.145; Al/(Al+Ti+Ta)=0.15-0.5; and Fe≥Ni; balance Fe, the alloy having a face-centered cubic (fcc) matrix with from 25 to 30 vol. % of L12-type γ′-Ni3M (M=Al, Ta, Ti and mixtures thereof) precipitates.

Yang, Ying↗
DOE OSTI2020

Materials Data on Ni(PO3)2 by Materials Project

Ni(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(HO)2 by Materials Project

Ni(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(OH)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Ni–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(HO)2 by Materials Project

Ni(OH)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ni(OH)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(HO)2 by Materials Project

Ni(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(OH)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(PS3)2 by Materials Project

Ni(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(PS3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six S2- atoms. All Ni–S bond lengths are 2.36 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Ni(IO3)2 ribbons oriented in the (1, 0, 0) direction. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Ni(IO3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.89–2.73 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to six O2- atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(WO4)2 by Materials Project

Ni(WO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ni(WO4)2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.42 Å. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO3)2 by Materials Project

NiO4O2Cl2 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two oxygen molecules, and two NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.76 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(H2Cl)2 by Materials Project

Ni(H2Cl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Ni–H bond distances ranging from 1.44–1.61 Å. In the second Ni2+ site, Ni2+ is bonded to six Cl1- atoms to form corner-sharing NiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.45 Å) Ni–Cl bond lengths. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one Ni2+, one H, and four equivalent Cl1- atoms. The H–H bond length is 0.73 Å. All H–Cl bond lengths are 2.48 Å. In the second H site, H is bonded in a single-bond geometry to one Ni2+ atom. In the third H site, H is bonded in a distorted single-bond geometry to one Ni2+ and one Cl1- atom. The H–Cl bond length is 2.57 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent H atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Ni2+ and four equivalent H atoms to form distorted corner-sharing ClNi2H4 octahedra. The corner-sharing octahedra tilt angles range from 0–90°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(IO3)2 by Materials Project

Ni(IO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ni(IO3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.12 Å) and two longer (2.14 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(ClO6)2 by Materials Project

NiO6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight ClO3 clusters and four NiO6 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.92 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(HO)2 by Materials Project

Ni(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(OH)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ni2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(PO3)3 by Materials Project

Ni(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.19 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(SN)4 by Materials Project

Ni(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Ni(NS)4 clusters. Ni4+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni4+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ni4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(CO)4 by Materials Project

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗