NDLI: A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

Content Provider	Springer Nature Link
Author	Lin, DeYe Wang, Yi Shang, ShunLi Lu, ZhaoPing Liu, ZiKui Hui, XiDong
Copyright Year	2013
Abstract	In this work, we develop a new many-body potential for alpha-hafnium (α-Hf) based on the second moment approximation of tight-binding (TB-SMA) theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function. All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy, lattice constants, elastic constants, vacancy formation energy, structure stability and equation of state. By using the present model, the melting point, melt heat, thermal expansion coefficient, point defects, and low-index surface energies of α-Hf were calculated through molecular dynamics simulations. Comparing with experiment observations from others, it is shown that these properties can be reproduced reasonably by the present model, some results being more consistent to the experimental data than those by previous suggested models. This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals.
Starting Page	2071
Ending Page	2080
Page Count	10
File Format	PDF
ISSN	16747348
Journal	Science in China Series G
Volume Number	56
Issue Number	11
e-ISSN	18691927
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-07-25
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	many-body potentials second moment approximation of the tight-binding scheme molecular dynamics simulation lattice defects hafnium Physics Classical Continuum Physics Astronomy, Observations and Techniques
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Point defects in L1$_{0}$ FePt studied by molecular dynamics simulations based on an analytic bond-order potential

Bulk and Point Defect Properties in α-Zr: Uncertainty Quantification on a Semi-Empirical Potential †

Tight-binding potentials for sputtering simulations with fcc and bcc metals *.

How to identify dislocations in molecular dynamics simulations?

Melting kinetics of bulk SiC using molecular dynamics simulation

Thermodynamic properties and constitutive relations of crystals at finite temperature

Lecture notes on tight-binding molecular dynamics, and tight-binding justification of classical potentials (2010).

A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates

Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO$_{3}$

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium

Similar Documents

Point defects in L1$_{0}$ FePt studied by molecular dynamics simulations based on an analytic bond-order potential

Bulk and Point Defect Properties in α-Zr: Uncertainty Quantification on a Semi-Empirical Potential †

Tight-binding potentials for sputtering simulations with fcc and bcc metals *.

How to identify dislocations in molecular dynamics simulations?

Melting kinetics of bulk SiC using molecular dynamics simulation

Thermodynamic properties and constitutive relations of crystals at finite temperature

Lecture notes on tight-binding molecular dynamics, and tight-binding justification of classical potentials (2010).

A new method for modeling thermo-mechanical behaviors of polycrystalline aggregates

Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO$_{3}$

A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium