Elastic Coefficients of Polyether Ether Ketone from First-Principles Calculations

First-principles calculations based on the density functional theory (DFT) represent a sophisticated technique to investigate the mechanical strength of materials in general, although underexplored in polymeric structures such as high-performance thermoplastic polymers. In this study, DFT calculatio...

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Bibliografiska uppgifter

Huvudupphov:	Ricardo Mello Di Benedetto, Anderson Janotti, Antonio Carlos Ancelotti Junior, Edson Cocchieri Botelho
Materialtyp:	Artigo
Språk:	Inglês
Utgiven:	Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) 2025-11-01
Serie:	Materials Research
Ämnen:	DFT simulation PEEK molecules MD mechanical properties Elasticity modulus
Länkar:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392025000200326&tlng=en
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