journal article·2023-10

The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation

Jiayin Li, Ruilin Xiao, Jingyu Qin, Ying Ruan, Hui Li

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OpenAlex topics: nanoparticles nucleation surface interactions · Quasicrystal Structures and Properties · Intermetallics and Advanced Alloy Properties

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References (58)

Show source-provided references
1. Recent progress in understanding high temperature dynamical properties and fragility in metallic liquids, and their connection with atomic structure10.1557/jmr.2017.253 ↗
2. Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys10.1016/j.commatsci.2020.109854 ↗
3. A medium-range structure motif linking amorphous and crystalline states10.1038/s41563-021-01011-5 ↗
4. LLT structural changes in metal liquids as a basis for a thermal treatment technology of melts: a review10.1080/01411594.2021.1879076 ↗
5. Comparison of enthalpies of formation and enthalpies of mixing in transition metal based alloys10.1016/S0040-6031(98)00238-X ↗
6. Perspective on Structural Evolution and Relations with Thermophysical Properties of Metallic Liquids10.1002/adma.201703136 ↗
7. Thermodynamics of liquid and undercooled liquid Al–Cu–Ni–Si alloys10.1016/S0040-6031(00)00502-5 ↗
8. Mixing enthalpy of the Co–Ti–Hf liquid alloys and regularities of the function change in the row of the ternary (Co, Ni, Cu)–Ti–Hf glass-forming melts
9. Atomic structures and mechanical properties in Zr–Ni–Al metallic glasses studied by molecular dynamics simulations10.1088/1361-651X/ac6f15 ↗
10. Thermodynamic assessment of the phase equilibria and prediction of glass-forming ability of the Al–Cu–Zr system10.1016/j.jnoncrysol.2016.09.031 ↗
11. Chemical interaction, thermodynamics and glass-forming ability of Cu-Zr-Al melts10.1016/j.physb.2019.01.032 ↗
12. Calorimetric Investigation of the Mixing Enthalpy of Liquid Hf-Ni-Ti Alloys and Thermodynamic Properties and Chemical Ordering in Quaternary Liquid Cu-Hf-Ni-Ti Alloys10.1007/s11669-020-00806-4 ↗
13. Effects of mixing enthalpy and cooling rate on phase formation of AlxCoCrCuFeNi high-entropy alloys10.1016/j.mtla.2019.100292 ↗
14. Structural origin of the enhancement in glass-forming ability of binary Ni-Nb metallic glasses10.1016/j.jnoncrysol.2021.120834 ↗
15. Evaluation of glass forming ability of Zr–Nb alloy systems through liquid fragility and Voronoi cluster analysis10.1016/j.commatsci.2018.11.045 ↗
16. Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study10.1016/j.intermet.2013.10.012 ↗
17. Composition dependence in glass-forming ability of Cu–Ag binary alloys10.1016/j.actamat.2022.118059 ↗
18. Influence of La on the atomic structure of AlCu alloy liquid10.1016/j.molliq.2022.119143 ↗
19. Multiple structural factors to influence the dynamics of icosahedral clusters in the Al90Sm10 super-cooled metallic liquid10.1016/j.jnoncrysol.2021.120848 ↗
20. Generality of abnormal viscosity drop on cooling of CuZr alloy melts and its structural origin10.1016/j.actamat.2020.07.018 ↗
21. A reverse Monte Carlo study of amorphous Ti67Ni3310.1016/0022-3093(93)90107-9 ↗
22. Mechanics of Ti-Ni BMG-Based Alloys: Experimental Study
23. Anomalous temperature dependence of liquid state density for Ni50Ti50 alloy investigated under electrostatic levitation state10.1016/j.cplett.2017.05.059 ↗
24. Comparison of macrosegregation in titanium and aluminium alloy ingots10.1016/S0921-5093(98)01152-6 ↗
25. Ab initio molecular dynamics for liquid metals10.1016/0022-3093(95)00355-X ↗
26. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
27. Comparison shopping for a gradient-corrected density functional10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1 ↗
28. A unified formulation of the constant temperature molecular dynamics methods10.1063/1.447334 ↗
29. Reverse Monte Carlo modelling10.1088/0953-8984/13/46/201 ↗
30. Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures10.1080/08927028808080958 ↗
31. T. Iida, R. Guthrie, The Physical Properties of Liquid Metals. 1988. cir.nii.ac.jp/crid/1130282269249590656.
32. Density of Liquid Ni-Ti and a New Optical Method for its Determination10.1007/s11661-018-5047-8 ↗
33. Density Measurement and Atomic Structure Simulation of Metastable Liquid Ti-Ni Alloys10.1007/s11661-018-4877-8 ↗
34. Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations10.1021/acs.jctc.5b00574 ↗
35. Calorimetric determination of the enthalpies of formation of liquid Ni-Ti alloys10.1016/0040-6031(88)80071-6 ↗
36. Enthalpies of formation of liquid binary Ni + (Ti, Zr, and Hf) alloys
37. Enthalpies of formation of liquid alloys of Germanium and nickel with titanium
38. Temperature dependence of the mixing enthalpy of liquid Ti–Ni and Fe–Ti–Ni alloys10.1016/S0022-3093(99)00258-6 ↗
39. Enthalpy of mixing of liquid Ni–Ti–Zr alloys at 1873K10.1016/j.jct.2016.11.008 ↗
40. Reassessment of Liquid/Solid Equilibrium in Ni-Rich Side of Ni-Nb and Ni-Ti Systems10.2320/matertrans.M2009351 ↗
41. Enthalpies of formation of binary phases in the systems FeTi, FeZr, CoTi, CoZr, NiTi, and NiZr, by direct reaction calorimetry10.1016/0364-5916(83)90024-X ↗
42. Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification10.1088/1361-651X/ab580c ↗
43. An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends10.1016/j.actamat.2020.03.024 ↗
44. Thermodynamics of Liquid Alloys and Metastable Phase Transformations in the Copper - Titanium System10.1007/s11106-005-0090-6 ↗
45. Structural study of supercooled liquid transition metals10.1063/1.2431173 ↗
46. Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts10.1103/PhysRevLett.89.075507 ↗
47. The reassessment of the structural transition regions along the liquidus of Fe–Si alloys and a possible liquid–liquid structural transition in FeSi2 alloy10.1016/j.physleta.2018.06.019 ↗
48. Structure of Binary Liquid Mixtures. I10.1103/PhysRev.156.685 ↗
49. Difference in Icosahedral Short-Range Order in Early and Late Transition Metal Liquids10.1103/PhysRevLett.93.037802 ↗
50. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters10.1021/j100303a014 ↗
51. Thermodynamic and dynamical properties and structural evolution of binary Zr80Pt20 metallic liquids and glasses: Molecular dynamics simulations10.1016/j.jnoncrysol.2018.06.003 ↗
52. First X-Ray Scattering Studies on Electrostatically Levitated Metallic Liquids: Demonstrated Influence of Local Icosahedral Order on the Nucleation Barrier10.1103/PhysRevLett.90.195504 ↗
53. J.L. Finney, J.D. Bernal, Random packings and the structure of simple liquids. I. The geometry of random close packing. Proc. Roy. Soc. London. A. Math. Physi. Sci. 1970. 319(1539): p. 479-493. 10.1098/rspa.1970.0189.10.1098/rspa.1970.0189 ↗
54. Atomic packing and medium-range order in Ni3Al metallic glass10.1016/j.jnoncrysol.2017.04.026 ↗
55. Anomalous structural dynamics in liquid Al80Cu20: An ab initio molecular dynamics study10.1016/j.actamat.2015.07.001 ↗
56. Diffusion in Ni–Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling10.1002/adts.201800109 ↗
57. Determination of self-diffusion coefficients by quasielastic neutron scattering measurements of levitated Ni droplets10.1103/PhysRevB.77.092201 ↗
58. Self Diffusion in Liquid Titanium: Quasielastic Neutron Scattering and Molecular Dynamics Simulation10.4028/www.scientific.net/DDF.289-292.609 ↗