Physics > Computational Physics
[Submitted on 15 Oct 2018 (v1), last revised 15 May 2020 (this version, v3)]
Title:A structural modeling approach to solid solutions based on the similar atomic environment
View PDFAbstract:Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the similarity function associated with any type of atom cluster to describe quantitatively the configurational deviation from the desired solid solution structure that is fully disordered or contains short-range order (SRO). In this manner, the structural modeling for solid solution is transferred to a minimization problem in the configuration space. Moreover, we pay efforts to enhance the practicality and functionality of this approach. The approach and implementation are demonstrated by the cross-validations with the special quasi-random structure (SQS) method. We apply the SAE method to the typical quinary CoCrFeMnNi high-entropy alloy, continuous binary Ta-W alloy and ternary CoCrNi medium-entropy alloy with SRO as prototypes. In combination with ab initio calculations, we investigate the structural properties and compare the calculation results with experiments.
Submission history
From: Fuyang Tian [view email][v1] Mon, 15 Oct 2018 01:35:10 UTC (1,342 KB)
[v2] Tue, 9 Jul 2019 15:48:17 UTC (1,646 KB)
[v3] Fri, 15 May 2020 13:04:20 UTC (3,181 KB)
Current browse context:
physics.comp-ph
Change to browse by:
References & Citations
Bibliographic and Citation Tools
Bibliographic Explorer (What is the Explorer?)
Connected Papers (What is Connected Papers?)
Litmaps (What is Litmaps?)
scite Smart Citations (What are Smart Citations?)
Code, Data and Media Associated with this Article
alphaXiv (What is alphaXiv?)
CatalyzeX Code Finder for Papers (What is CatalyzeX?)
DagsHub (What is DagsHub?)
Gotit.pub (What is GotitPub?)
Hugging Face (What is Huggingface?)
Papers with Code (What is Papers with Code?)
ScienceCast (What is ScienceCast?)
Demos
Recommenders and Search Tools
Influence Flower (What are Influence Flowers?)
CORE Recommender (What is CORE?)
arXivLabs: experimental projects with community collaborators
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.