Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe  

作　　者：Ivan Novikov Blazej Grabowski Fritz Körmann Alexander Shapeev 

机构地区：[1]Skolkovo Institute of Science and Technology,Skolkovo Innovation Center,Nobel St.3,Moscow,143026,Russia [2]Institute for Materials Science,University of Stuttgart,Pfaffenwaldring 55,70569,Stuttgart,Germany [3]Computational Materials Design,Max-Planck-Institut für Eisenforschung GmbH,D-40237,Düsseldorf,Germany [4]Materials Science and Engineering,Delft University of Technology,2628 CD,Delft,The Netherlands

出　　处：《npj Computational Materials》2022年第1期107-112,共6页计算材料学（英文）

基　　金：We acknowledge support from the collaborative DFG-RFBR Grant(Grants no.DFG KO 5080/3-1,DFG GR 3716/6-1,and RFBR 20-53-12012);B.G.acknowledges the support by the Stuttgart Center for Simulation Science(SimTech)and funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation programme(grant agreement No.865855).

摘　　要：We present the magnetic Moment Tensor Potentials(mMTPs),a class of machine-learning interatomic potentials,accurately reproducing both vibrational and magnetic degrees of freedom as provided,e.g.,from first-principles calculations.The accuracy is achieved by a two-step minimization scheme that coarse-grains the atomic and the spin space.The performance of the mMTPs is demonstrated for the prototype magnetic system bcc iron,with applications to phonon calculations for different magnetic states,and molecular-dynamics simulations with fluctuating magnetic moments.

关 键 词：MAGNETIC fluctuating STATES 

分 类 号：TB30[一般工业技术—材料科学与工程]