English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Some Critical Thoughts on Computational Materials Science

Raabe, D.(2003). Some Critical Thoughts on Computational Materials Science.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-1C20-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-4EF4-7
Genre: Report

Files

show Files
hide Files
:
edoc_raabe_simulation.doc (Any fulltext), 3MB
Name:
edoc_raabe_simulation.doc
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/msword / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
simulation_group_MPI_coarsening_potts_02.avi (Any fulltext), 6MB
Name:
simulation_group_MPI_coarsening_potts_02.avi
Description:
-
Visibility:
Public
MIME-Type / Checksum:
video/avi / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Raabe, D.1, Author              
Affiliations:
1Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863381              

Content

show
hide
Free keywords: -
 Abstract: 1. A Model is a Model is a Model is a Model The title of this report is of course meant to provoke. Why? Because there always exists a menace of confusing models with reality. Does anyone now refer to “first principles simulations”? This point is well taken. However, practically all of the current predictions in this domain are based on simulating electron dynamics using local density functional theory. These simulations, though providing a deep insight into materials ground states, are not exact but approximate solutions of the Schrödinger equation, which - not to forget - is a model itself [1]. Does someone now refer to “finite element simulations”? This point is also well taken. However, also in this case one has to admit that approximate solutions to large sets of non-linear differential equations formulated for a (non-existing) continuum under idealized boundary conditions is what it is: a model of nature but not reality. But us let calm down and render the discussion a bit more serious: current methods of ground state calculations are definitely among the cutting-edge disciplines in computational materials science and the community has learnt much from it during the last years. Similar aspects apply for some continuum-based finite element simulations. After all this report is meant to attract readers into this exciting field and not to repulse them. And for this reason I feel obliged to first make a point in underscoring that any interpretation of a research result obtained by computer simulation should be accompanied by scrutinizing the model ingredients and boundary conditions of that calculation in the same critical way as an experimentalist would check his experimental set-up.

Details

show
hide
Language(s): eng - English
 Dates: 2003
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 51261
 Degree: -

Event

show
hide
Title: A Model is a Model is a Model is a Model, MPI für Eisenforschung GmbH
Place of Event: Düsseldorf, Germany
Start-/End Date: 2003

Legal Case

show

Project information

show

Source

show