Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential
Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential
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DOI：
10.1016/j.mtla.2019.100473
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发表时间：
2019-12-01
期刊：
影响因子：
3.4
通讯作者：
Horstemeyer, M. F.
中科院分区：
文献类型：
--
作者：
Aslam, I.;Baskes, M. I.;Horstemeyer, M. F.
四元修正嵌入原子法（MEAM）的潜力，包括铁，锰，硅，和C的开发采用分层多尺度建模范例来模拟低合金钢。实验信息以及基于密度泛函理论的第一原理计算作为校准数据，以扩大和发展MEAM潜力。为了校准单元素势，结合能，晶格参数，弹性常数，和空位和填隙形成能被用作目标数据。形成热和弹性常数的二元化合物沿着与替代和间隙形成能作为二元电位校准数据，而替代和间隙对结合能的援助，在开发的三元电位。分子动力学模拟采用开发的潜力预测的热膨胀系数，热容量，自扩散系数，和堆垛层错能钢合金在文献中报道的那些。
A quaternary element Modified Embedded Atom Method (MEAM) potential comprising Fe, Mn, Si, and C is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to upscale and develop the MEAM potential. For calibrating the single element potentials, the cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data. The heat of formation and elastic constants of binary compounds along with substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing the developed potentials predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.