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Mechanical Properties and Magnetism: Stainless Steel Alloys from First-principles Theory

机译:机械性能和磁性:基于第一原理的不锈钢合金

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Stainless steels are among the most important engineering materials, finding their principal scope in industry, specifically in cutlery, food production, storage, architecture, medical equipment, etc. Austenitic stainless steels form the largest sub-category of stainless steels having as the main building blocks the paramagnetic substitutional disordered Fe-Cr-Ni-based alloys. Because of that, austenitic steels represent the primary choice for non-magnetic engineering materials. The presence of the chemical and magnetic disorder hindered any previous attempt to calculate the fundamental electronic, structural and mechanical properties of austenitic stainless steels from first-principles theories. Our ability to reach an ab initio atomistic level approach in this exciting field has become possible by the Exact Muffin-Tin Orbitals (EMTO) method. This method, in combination with the coherent potential approximation, has proved an accurate tool in the description of the concentrated random alloys. Using the EMTO method, we presented an insight to the electronic and magnetic structure, and micromechanical properties of austenitic stainless steel alloys. In the present contribution, we will discuss the role of magnetism on the stacking fault energies and elastic properties of paramagnetic Fe-based alloys.
机译:不锈钢是最重要的工程材料之一,在工业领域中占有重要地位,特别是在餐具,食品生产,仓储,建筑,医疗设备等方面。奥氏体不锈钢是以建筑物为主体的最大的不锈钢子类别。阻止顺磁性替代无序的Fe-Cr-Ni基合金。因此,奥氏体钢是非磁性工程材料的首选。化学和磁性紊乱的存在阻碍了以前任何根据第一性原理计算奥氏体不锈钢的基本电子,结构和机械性能的尝试。通过精确的松饼-锡轨道(EMTO)方法,我们有可能在此令人兴奋的领域中达到从头算起的原子级方法。该方法与相干势近似相结合,已被证明是描述浓缩无规合金的准确工具。使用EMTO方法,我们对奥氏体不锈钢合金的电子和磁性结构以及微机械性能提出了见解。在当前的贡献中,我们将讨论磁性对顺磁性铁​​基合金的堆垛层错能和弹性性能的作用。

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