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Glass forming region of Cu-Ti-Hf ternary metal system derived from the n-body potential through molecular dynamics simulation.
J Phys Chem B 2010; 114(29):9540-5JP

Abstract

An n-body potential is constructed for the Cu-Ti-Hf ternary metal system under a recently proposed formalism named long-range empirical potential. Applying the proven relevant Cu-Ti-Hf potential, molecular dynamics simulations are carried out using solid solution model to compare the relative stability of the crystalline solid solution versus its disordered counterpart as a function of solute concentration. The simulation results not only reveal that the physical origin of the crystal-to-amorphous transition is the collapse of the crystalline lattice, while the solute atoms exceed the critical value, but also predict a region in the composition triangle energetically favored for the Cu-Ti-Hf ternary metallic glass formation. Interestingly, the prediction directly from the n-body potential is supported by the experimental observations and is in accordance with the so-called structural difference rule.

Authors+Show Affiliations

Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article

Language

eng

PubMed ID

20597519

Citation

Liang, S H., et al. "Glass Forming Region of Cu-Ti-Hf Ternary Metal System Derived From the N-body Potential Through Molecular Dynamics Simulation." The Journal of Physical Chemistry. B, vol. 114, no. 29, 2010, pp. 9540-5.
Liang SH, Dai Y, Li JH, et al. Glass forming region of Cu-Ti-Hf ternary metal system derived from the n-body potential through molecular dynamics simulation. J Phys Chem B. 2010;114(29):9540-5.
Liang, S. H., Dai, Y., Li, J. H., & Liu, B. X. (2010). Glass forming region of Cu-Ti-Hf ternary metal system derived from the n-body potential through molecular dynamics simulation. The Journal of Physical Chemistry. B, 114(29), pp. 9540-5. doi:10.1021/jp100690r.
Liang SH, et al. Glass Forming Region of Cu-Ti-Hf Ternary Metal System Derived From the N-body Potential Through Molecular Dynamics Simulation. J Phys Chem B. 2010 Jul 29;114(29):9540-5. PubMed PMID: 20597519.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Glass forming region of Cu-Ti-Hf ternary metal system derived from the n-body potential through molecular dynamics simulation. AU - Liang,S H, AU - Dai,Y, AU - Li,J H, AU - Liu,B X, PY - 2010/7/6/entrez PY - 2010/7/6/pubmed PY - 2010/7/6/medline SP - 9540 EP - 5 JF - The journal of physical chemistry. B JO - J Phys Chem B VL - 114 IS - 29 N2 - An n-body potential is constructed for the Cu-Ti-Hf ternary metal system under a recently proposed formalism named long-range empirical potential. Applying the proven relevant Cu-Ti-Hf potential, molecular dynamics simulations are carried out using solid solution model to compare the relative stability of the crystalline solid solution versus its disordered counterpart as a function of solute concentration. The simulation results not only reveal that the physical origin of the crystal-to-amorphous transition is the collapse of the crystalline lattice, while the solute atoms exceed the critical value, but also predict a region in the composition triangle energetically favored for the Cu-Ti-Hf ternary metallic glass formation. Interestingly, the prediction directly from the n-body potential is supported by the experimental observations and is in accordance with the so-called structural difference rule. SN - 1520-5207 UR - https://www.unboundmedicine.com/medline/citation/20597519/Glass_forming_region_of_Cu_Ti_Hf_ternary_metal_system_derived_from_the_n_body_potential_through_molecular_dynamics_simulation_ L2 - https://dx.doi.org/10.1021/jp100690r DB - PRIME DP - Unbound Medicine ER -