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My group at Oak Ridge National Laboratory is obtaining a program that includes thermochemical experiments and modeling of advanced nuclear fuels and are looking for one or more post-doctoral fellows to work with us. We cannot pay travel from outside of the United States for an interview, and so I would discourage those currently outside of the U.S. from applying. The position would be available in late Summer or early Fall. Please contact Ted Besmann at besmanntm@ornl.gov

Dear All,

About the message No.14,
the position has been occupied.
I would like to thank all of you who are
interested in the position.

Taichi Abe
Particle simulation and thermodynamics group
NIMS

A postdoc position is available at Particle simulation and Thermodynamics Group of NIMS

We are looking for a posdoc on CALPHAD-type thermodynamic modelling of phase diagrams. For more information, please visit NIMS website at
http://www.nims.go.jp/eng/employment/unit_staff.html#No02

For inquiry and application, please e-mail to Taichi ABE: abe.taichi@nims.go.jp



Prof. Hidehiro Onodera (group reader)

Particle Simulation and Thermodynamics Group,
National Institute for Materials Science (NIMS),
http://www.nims.go.jp/cmsc/pst/index.html

A Postdoc position is available at Korea University, Seoul, Korea.

Laboratory for Interface Science and Process Control Technology at Korea University is urgently seeking a postdoc in thermodynamic modeling and/or experiments. Thermodynamic background on metals is highly required. The position is for a period of 1 year basically, and renewable based on his/her accomplishements.

A promising candidate is encouraged to send his/her complete CV to Prof. Joonho Lee as soon as possible.

Contact: Prof. Joonho Lee at e-mai: joonholee@korea.ac.kr

The Phases Research Lab at the Pennsylvania State University

We are looking for a postdoc on first-principles calculations and CALPHAD thermodynamic modeling. Experience in computer programming is needed.

Our web site is www.phases.psu.edu. Send your e-mail to Prof. Zi-Kui Liu through the link on the web.

A PhD studentship position in computational chemistry is available at the University of Aix-Marseille I (Marseille, France).

The project is to use the tools of computational chemistry and physics (Monte Carlo, molecular dynamics and Density-Functional Theory) to study the adsorptive properties of zeolites towards uremic toxins (urea, paracresol). The objectives are to bring microscopic information on the molecule-adsorbant interactions.

The PhD student will work in close collaboration with experimentalists and physicians from the Nephrology Center of Marseille.

The position is for 3 years, starting October 1st 2007. Applications should be send before August 31st 2007. The salary amounts to about 20000 euros per year.

The conditions are following:
 * for people from the European Union: should not be older than 28 years old.
 * for people from outside the EU: should not be older than 30 years old.
 * holding a master degree or equivalent for less than 2 years.

Requirements: good knowledges in computational physics and chemistry (Monte Carlo and/or molecular dynamics and ab initio/DFT). Computer programming skills (fortran/C) would be an asset.

Please, send applications (resume + marks report) preferentially by email at: pascal.boulet@univ-provence.fr or by mail at:
Pascal Boulet
MADIREL laboratory
University of Aix-Marseille I
St-Jerome
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France

Materials Engineer Position, Full Time, Immediate Availability
April 2007

QuesTek Innovations LLC, a world leader in computational materials design located in Evanston Illinois, is seeking qualified candidates to join its Technology group. Preferred candidates should have an MS or PhD degree in material science, mechanical engineering, or related fields, with strong interest in computational modeling and software implementation. Knowledge in processing, structure, properties and performance of multicomponent metallic alloys and experience in C++ or other object-oriented programming are required. Background in computational optimization and robust design is beneficial. Good communication skills within a small team environment are essential. Growth opportunities exist in both project and product management roles. Compensation is commensurate with experience and includes an employee ownership program as well as standard benefits including health insurance and 401K. Interested candidates may contact Herng-Jeng Jou at hjjou@questek.com.

QuesTek Innovations LLC
1820 Ridge Avenue
Evanston, IL 60201
http://www.questek.com/

The second announcement for the CALPHAD XXXVI is available online along with the registration information.

Check www.calphad.org.

Joint MolSimu-Psi-k Tutorial "Quantum Simulation of Liquids and Solids" within the CECAM MC Tutorial Series.

Oct. 30 2006 to Nov. 10 2006
Location : CECAM 46 allée d'Italie, 69007 Lyon, France

Organizers:
* Evert Jan Meijer (University of Amsterdam, Netherlands)
* Rodolphe Vuilleumier (Universitet Pierre et Marie Curie,
France).
* Igor Abrikosov (Linkoping Universuty, Sweden)
* Sergei Simak (Linkoping Universuty, Sweden)

Description
 
This course is aimed at giving an introduction in the simulation of electronic structure in condensed phase materials, solids and liquids. A first series of lectures will be devoted to the basics of Density Functional Theory and to the solution of the electronic structure problem in solids using plane wave basis sets and Green's function technique.

This part of the tutorial was based on the book by R. M. Martin "Electronic Structure. Basic Theory and Practical Methods" (Cambridge University Press, Cambridge, 2004). A second series of lectures will then focus on the simulation of liquid systems using ab initio Molecular Dynamics. These will also include an introduction to advanced techniques including simulation of reactive processes in liquids and coupling of quantum and classical simulations (so-called QM/MM).
The morning sessions are lectures introducing the methods and in the afternoons there are computer exercises in which these methods will be applied. During these practical classes the students will run a few simulations using existing packages, like CPMD, KKR-ASA and VASP, to apply the techniques discussed in the morning lectures and be acquainted
with these packages. They will also write a simple program to solve a one dimensional Schrodinger equation with a periodic potential using a plane wave basis set. In addition, a miniworkshop will be organized, where participants can present results of their research.

The course does not assume any previous knowledge in molecular simulations. However, elementary knowledge in quantum and statistical physics is assumed. Support for participation (travel and lodging) is available via the Marie Curie Action “MolSimu”.

Register for the tutorial at
http://www.cecam.fr/index.php?content=acti...ion=details&wid=125
Registration Deadline : Sep. 30, 2006.

Experimental and Thermodynamic Study of the Zr-Er-O et Zr-Gd-O Ternary Systems

The CEA Section for Applied Metallurgy Research (SRMA) is studying new type of zirconium alloys with insertion of burnable poison such as erbium and gadolinium, for the development and optimisation of new cladding materials for Pressurized Water Reactors.

Zirconium alloys are being studied by experimental works and also thanks to the development of computer tools able to forecast microstructural evolutions as a function of temperature and composition in multi-alloyed Zr based systems. The CALPHAD method (CALculation of PHAse Diagram) is used to calculate the equilibrium phases. This method consists in describing the Gibbs energies of all the constituting phases (liquid, solid and gas) of a system using polynomial functions depending upon temperature and composition. The coefficients related to these polynomial functions are optimised by a least square method in order to reproduce the experimental data available on this system.
SRMA has contributed to the development of a thermodynamic database for zirconium alloys “Zircobase” using the CALPHAD methodology (Thermocalc formalism) [1]. This tool already allows to predict phase equilibria taking into account all the alloying elements and additional elements such as O and H resulting from in-service corrosion of the alloys and/or accidental scenarii [2-3]. Furthermore, in order to describe the kinetics of the microstructural evolutions as a function of temperature, a mobility database “Zircomob” has been developed in the framework of a collaboration between SRMA and TCSAB (ThermoCalc Software AB in Sweden).
The main objective of the thesis is to further develop the Zircobase by taking into account the two ternary systems : Zr-Er-O and Zr-Gd-O. This study will include a bibliographic and an experimental part in order to determine crystallographic, thermodynamic and phases diagram data necessary for the thermodynamic modelling. The unasessed binary systems and then the ternary systems will be studied experimentally and then modelled. Particularly, after synthesizing and annealing alloys with high purity, the following data will be determined :
-Er and Ge solubility limits in the a and b Zr phases, as a function of the oxygen content
-substitutional models allowing to represent the non-stoichiometry in solid solutions
-chemical compositions of the equilibrium phases
-liquidus and phase transformation temperatures

In a second step, kinetic data will be determined after the characterization of experimental diffusion couples. The diffusion profiles will allow the determination of the mobilities of different alloying elements. The data obtained will be introduced in the mobility database.
During this PhD thesis, the candidate will acquire knowledge in two main fields:
- Experimental
- Thermodynamic and kinetic calculations.
The expected results are : precise determination of the two ternary phase diagram (particularly in the Zr rich part), structural studies of the phases (determination of the non-stoichiometries), modelling of the ternary systems, introduction of these systems in the Zircobase database, introduction of the Er and Gd elements in the Zircomob database after the determination of some diffusion coefficients.
At last, from an industrial point of view, the goal of this work is the development of a computer tool able to predict phase equilibria and microstructural evolutions as a function of time, temperature and alloy compositions.
List of experimental techniques used :
-Alloy synthesis by cofusion of the elements
- Equilibrium annealing treatments
- Fabrication of diffusion couples
- Quantitative analysis by Electron Probe Micro Analysis
- Metallography by Scanning Electron Microscopy
- Powder X-ray diffraction and analysis by Rietveld method
- Determination of phase transformation temperatures by Differential Scanning Calorimetry



The thesis will last 3 years.
The candidate will be paid 1500€ per month at the beginning and 2000€ per month at the end of the PhD.
CEA is located at 20 km from Paris and is easily reached by public transportation.


Contact :

Dr. Caroline Toffolon-Masclet
DMN/SRMA/LA2M
CEA Saclay
91191 Gif sur Yvette Cedex
France

Tel : +33-1-69-08-21-39
Courriel : caroline.toffolon@cea.fr


[1] N. Dupin, I. Ansara, C. Servant, C.Toffolon, C. Lemaignan et J.C. Brachet, Journal of Nuclear Materials, 275, (1999), 287-295
[2] C. Toffolon, J.C. Brachet, C. Servant, L. Legras, D. Charquet, P. Barberis and J.P. Mardon, "Experimental study and preliminary thermodynamic calculations of the pseudo-ternary Zr-Nb-Fe-(O) system”, Zirconium in the Nuclear Industry : thirteenth International Symposium ,(2001), ASTM STP 1423, 361-383.
[3] J.C. Brachet, C. Toffolon, T. Guilbert, D. Hamon, C. Grandjean, P. Jacques, R. Cauvin "Thermocalc + Zircobase calculations applied to Zircaloy’s alloys – Influence of oxygen and hydrogen concentration on the equilibrium alpha / beta phases at high temperature”, poster presentation at CALPHAD XXXI, 5-11 May 2002, Stockholm, Sweden.

Openings for MOCVD process modeling and simulation experts

Immediate openings are available for Research Engineers in the area of
computer modeling and simulation for MOCVD growth of wide-gap
semiconductors. This research is not only to gain a better understanding
of the chemical thermodynamics and kinetics of the process, but also to
form strategies on how to control the gas phase and interface reactions,
mass and thermal flow, and the properties of the produced thin films,
through optimization of process parameters. Successful candidates will
work in a group of molecular modeling, film growth/characterization, and
LED device experts. The appointment is up to two years and renewable
depends on his/her job performance.

REQUIREMENTS: A Ph.D. degree in Chemistry, Physics, Materials Science,
or a related area, and solid research track records in MOCVD process
modeling and simulation, good experience in using Chemkin software
package to simulate MOCVD process is preferred.

For technical questions and informal inquiries, contact Dr. Wu Ping
(wuping-->ihpc.a-stat.edu.sg, tel: (65) 6419-1212).
Interested candidates should send a cover letter and a resume (including
a list of publications) with the names of three references to HR of
IHPC.
http://www.ihpc.a-star.edu.sg
Address: 1 Science Park Road, #01-10 The Capricorn Singapore Science
Park II, Singapore 117528