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A computational study of diffusion in a glass-forming metallic liquid

Journal Article · · Scientific Reports
DOI:https://doi.org/10.1038/srep10956· OSTI ID:1227370
 [1];  [1];  [1];  [2];  [1];  [3];  [1];  [3];  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Kuang-Chi Inst. of Advanced Technology, Guangdong (China)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
+ Show Author Affiliations
In this study, liquid phase diffusion plays a critical role in phase transformations (e.g. glass transformation and devitrification) observed in marginal glass forming systems such as Al-Sm. Controlling transformation pathways in such cases requires a comprehensive description of diffusivity, including the associated composition and temperature dependencies. In our computational study, we examine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the diffusivities of Al and Sm for selected alloy compositions. Non-Arrhenius diffusion behavior is observed in the undercooled liquids with an enhanced local structural ordering. Through assessment of our AIMD result, we construct a general formulation for Al-Sm liquid, involving a diffusion mobility database that includes composition and temperature dependence. A Volmer-Fulcher-Tammann (VFT) equation is adopted for describing the non-Arrhenius behavior observed in the undercooled liquid. Furthermore, the composition dependence of diffusivity is found quite strong, even for the Al-rich region contrary to the sole previous report on this binary system. The model is used in combination with the available thermodynamic database to predict specific diffusivities and compares well with reported experimental data for 0.6 at.% and 5.6 at.% Sm in Al-Sm alloys.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1227370
Report Number(s):
IS-J--8641; srep10956
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Vol. 5; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
condensed-matter physics
glasses
metals and alloys
theory and computation