Open AccessLattice Dynamics of CrW Dilute Alloy Using Modified Embedded Atom Method Potential
Author(s) -
Manesh Chand,
P. D. Semalty
Publication year - 2021
Publication title -
journal of mountain research/journal of mountain research
Language(s) - English
Resource type - Journals
eISSN - 2582-5011
pISSN - 0974-3030
DOI - 10.51220/jmr.v16i2.20
Subject(s) - alloy , impurity , phonon , materials science , lattice constant , atom (system on chip) , condensed matter physics , density of states , molecular dynamics , molecular vibration , crystal (programming language) , crystal structure , molecular physics , chemistry , crystallography , computational chemistry , molecule , diffraction , physics , metallurgy , optics , programming language , organic chemistry , embedded system , computer science
A modified embedded atom method (MEAM) has been used to study the lattice dynamics and vibrational properties of CrW alloy. Using the MEAM potential the force-constants up to second neighbours for pure Cr and its dilute alloy with small concentration of W as substitutional impurity are calculated. The Phonon dispersions for dilute CrW alloy at 0.3%, 0.8% and 1.6 % concentration of W substitutional impurity have been computed and the obtained results are compared with the available experimental data. We have obtained a very good agreement with the experimentally measured results of phonon dispersions. With the application of obtained force-constants from MEAM potential, the local vibrational density of states in ideal crystal and its alloys using Green’s function method has beencalculated. On the basis of the results of local vibrational density of states, the condition of resonance modes has been investigated. Using the calculated vibrational local density of states, the mean square thermal displacements of impurity atoms in CrW alloys are also calculated.