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                     Why Another New Journal?

                         Michael I. Baskes

        Last year when I received a survey from the Institute of
Physics (IOP) about the need for another journal in materials science,I
tossed the questionnaire into the trash, but not without some 
hesitation.  The hesitation occurred because I felt an obligation to 
tell them we already have a proliferation of journals.  The survey 
ended in the trash because I didn't have the time to read what they 
were proposing let alone another new journal. Little did I know that a 
few months later I would receive a phone call from IOP asking me to 
attend a meeting in New York to discuss what they found from those who 
did answer their survey, a crying need for a journal covering 
computational materials science and engineering.  What happened in the 
interim to convince me of the need for such a journal?

        First and foremost in affecting my opinion was a DOE sponsored 
workshop on Computational Issues in the Mechanical Behavior of Metals 
and Intermetallics that Richard Hoagland of Washington State University
, Alan Needleman of Brown University, and I organized.  A report about the workshop, held at the end of September 1991, will soon appear in 
Materials Science and Engineering.  We convened the workshop because 
new atomistic and continuum methods, aided by the emergence of more 
powerful computational facilities, are making the prediction of 
mechanical material behavior a reality.  The attendees were chosen to 
represent the broad spectrum of computations, i.e., atomistics, 
dislocations/interfaces, microstructure, and continuum elasticity and 
plasticity, necessary to make mechanical behavior prediction possible.
Over the course of the three-day workshop, we discovered some crucial 
information:

     1) None of us by ourselves or with our current collaborators could
        impact the field of mechanical property prediction.

     2) It will take joint collaboration between the scientists and 
        engineers working at all spatial levels to make the dream of 
        mechanical property prediction come true.

        Once the right mix of people started talking, the above 
conclusions became clear. Consider atomistics, for example.  Currently,
we can perform highly reliable, semi-empirical,  molecular dynamics 
simulations of about a million atoms for about a nanosecond.  These 
calculations can yield important quantitative information about 
mechanisms, e.g., of dislocation interactions with precipitates or of 
the fracture process, but they are a far cry from the real world 
problems which involve processes of 10^23 atoms over times that could 
span years.  These calculations can be made useful,however,by combining
them with microscopic or continuum models based on the mechanisms 
observed in computer simulations.  The combined model has the potential
of predictive capability.  Continuum models by themselves, however, are
not predictive.  They require input of phenomenological parameters or 
materials properties that traditionally are extracted from experiment, 
but also may be obtained from atomistic simulations. How can we 
facilitate this necessary collaboration?  Perhaps by creating a common 
publication arena a start can be made.

        It was also discovered during the workshop that materials 
scientists, physicists, chemists, and mechanics experts generally 
don't talk across disciplines with one another,don't publish in the 
same journals, and don't frequent the same meetings.  A notable 
exception has been the Materials Research Society which fosters 
interactions between the materials, physics, and chemistry communities 
at their Fall and Spring Meetings.  More commonly, each group of 
scientists and engineers is unaware of the computations and simulations
of the other groups.  In fact, they may not realize that their research
could provide the key link to reality that another group needs.  It 
seemed clear that in order to impact mechanical properties calculation,
it was important to get all of these people talking.  Could a 
specialized journal provide the exposure that would spark collaborative
research?  By providing a forum for computational materials science at 
all levels, I felt it could foster the communication that is clearly 
absent.

        If the problem exists in the area of mechanical properties, it 
is likely to exist across all of materials science and engineering.  I 
spent the past year at DOE, Office of Basic Energy Sciences where a 
hot topic of conversation was the new presidential initiative, the 
Advanced Materials and Processes Program (AMPP).  Processing 
calculations are commonly performed at an engineering level, predicting
quantities such as temperature or stress state.  How do the ultimate 
material properties relate to the process parameters?  This is the 
million dollar question.  Are the materials scientists who can 
potentially calculate materials properties aware of the work of 
engineers who do process modelling? I think not.  Again, the same 
problem,there is no interconnection between the microstructural 
modellers and the process modellers.

        As this problem coalesced at the workshop as a major concern, 
the following goals were proposed:
      1) Foster development of two-way communication links and joint 
         programs betweenscientists and engineers in the materials, 
         physics, chemistry, and mechanics disciplines.

      2) Elicit recognition in both the technical and funding arenas 
         that to obtain useful results in computational materials 
         science requires synergistic contributions from scientists and
         engineers working on phenomena occurring at all spatial levels
         from atomistic to continuum.

Consistent with these goals, the establishment of a new journal has 
become a significant step in improving communication.

        Another concern, however, is the increasing size of journals 
in which computations frequently appear.  Again take atomistics, the 
area in which I am most familiar.  My colleagues and I frequently 
publish our research in Physical Review B. This journal has grown so 
much in size that each year now has a five digit page count. Over five 
feet of library shelf space is taken up by the 1991 issue!  Only a 
small number of articles in each issue are of interest to me, but the 
time needed simply to go through the table of contents is prohibitive.
Certainly an expert in continuum mechanics or microstructure evolution 
does not have the time to follow the atomistics literature in Physical 
Review. Couple that with the number of other journals in which similar 
research is published, e.g., Surface Science, Philosophical Magazine, 
Acta Metallurgicaet Materalia, Journal of Physics, and it is clear why 
there is a communication failure.  The need is for a very focused 
journal whose entire contents is of intimate interest to itsreaders, a 
journal that contains research papers covering all of computational 
materials science and engineering.

        I have received almost unanimous enthusiasm about the 
announcement of our new journal, Modelling and Simulation in Materials 
Science and Engineering.  Particularly satisfying is the response from 
the continuum mechanics community.  Several members of this community 
have said their materials related work is not appreciated by 
the mechanics community and is not read by the materials community 
since it appears in mechanics journals.  This new journal will cover 
the whole range of methods and applications of modelling and simulation
in materials science and engineering. It will serve the emerging 
multidisciplinary materials community through original contributions 
to modelling methods and applications.  The contents will provide an 
important link between theory and experiment, covering properties, 
structure and behavior of all classes of materials at all scales from 
the atomic to the macroscopic.

        The first issue of Modelling and Simulation in Materials 
Science and Engineering will be published in October and quarterly 
thereafter.  The first issue has just been sent to the publisher, and 
many of the papers for the second issue have already been accepted.  
If you would like further information about the journal, contact me at 
the address below.

        Michael Baskes, who has been employed by Sandia National 
Laboratories inLivermore, California, since 1969, has a B.S. in 
Engineering and a PhD in MaterialsScience from the California 
Institute of Technology.  Currently, he is Manager of the Materials and
Process Research Department at Sandia.

Address
Sandia National Laboratories.
P.O. Box 969 
Livermore, CA 94551-0969
(510) 294-3226
FAX (510) 294-3010