First principles modeling of the structural, electronic, and vibrational properties of Ni40Pd40P20 bulk metallic glass

Abstract

The structural, vibrational, and electronic properties of Ni40Pd40P20 bulk metallic glass have been studied using ab initio molecular-dynamics simulations and total-energy optimization. Structural analyses of the resulting ab initio models show the presence of a few to no P-P bonds and two main building blocks, consisting of tricapped trigonal prism (TTP) and capped square anti-prism (CSAP) with P as the center of these blocks. The computed Pd and Ni K-edge spectra of extended x-ray absorption fine structure (EXAFS) are found to be in good agreement with experimental data. The configurational averaged static structure factor and the generalized vibrational density of states are also observed to be in good agreement with experimental data. arXiv:1810.05366v1 [cond-mat.dis-nn]

Ab initio inversion of structure and the lattice dynamics of a metallic glass: the case of Pd40Ni40P20

“…The first approach MQ is the canonical method to study amorphous materials [25,26]. The MD based approach produces reasonable structure when ordering in the system is quite local and structure of liquid is essentially similar to quenched glass [27].…”

Latest Advances in Manufacturing and Machine Learning of Bulk Metallic Glasses

“…The computational design of amorphous alloys takes a variety of forms, including atomistic [305][306][307][308][309][310][311][312] and molecular dynamics approaches, [313][314][315][316][317][318] as well as newer artificial intelligence (AI)/ machine learning (ML) techniques. [319][320][321][322][323][324][325] In the latter approaches, somewhat limited datasets for implementation are available, although there have been continuous improvements in the availability of data.…”