Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system

Starikov, Sergey N.; Smirnova, D.E.; Pradhan, Tapaswani; Gordeev, I.V.; Drautz, Ralf; Mrovec, Matous

doi:10.1103/physrevmaterials.6.043604

Cited by 6 publications

(4 citation statements)

References 122 publications

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“…However, the Peierls stresses for both the (110) and the (211) slip planes are about 3-4 times larger than the experimentally reported Peierls stress of about 0.4 GPa [77]. A significant overestimation of the Peierls stresses, compared to experimental values, is also reported for various other bcc metals using SNAP [11,64], for bcc V using both GAP [12] and a deep MLIP framework [34] as well as for bcc Nb using an angular dependent potential (ADP) [78]. These observations show that DFT accuracy (±10%-15%), achieved for most of the properties of bcc metals using a carefully-trained MLIP, does not lead automatically to Peierls stresses comparable to experiments.…”

Section: Static Screw-dislocation Propertiesmentioning

confidence: 79%

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb

Zotov,

Gubaev,

Wörner

et al. 2024

Modelling Simul. Mater. Sci. Eng.

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A new machine-learning interatomic potential, specifically a moment tensor po- tential (MTP), is developed for the study of screw-dislocation properties in bcc Nb in the thermally- and stress-assisted temperature regime. Importantly, configurations with straight screw dislocations and with kink pairs are included in the training set. The resulting MTP reproduces with near density-functional theory (DFT) accuracy a broad range of physical properties of bcc Nb, in particular, the Peierls barrier and the compact screw-dislocation core structure. Moreover, it accurately reproduces the energy of the easy core and the twinning-anti-twinning asymmetry of the critical re- solved shear stress (CRSS). Thereby, the developed MTP enables large-scale molec- ular dynamics (MD) simulations with near DFT accuracy of properties such as for example the Peierls stress, the critical waiting time for the onset of screw dislocation movement, atomic trajectories of screw dislocation migration, as well as the temper- ature dependence of the CRSS. A critical assessment of previous results obtained with classical embedded atom method (EAM) potentials thus becomes possible.

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Section: Static Screw-dislocation Propertiesmentioning

confidence: 79%

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb

Zotov,

Gubaev,

Wörner

et al. 2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…The idea behind this approach is to adjust the interatomic potential functions to optimally reproduce per-atom forces (together with total energies and stresses) computed at the ab initio level for a fine-tuned set of reference structures. A number of accurate and efficient ADP models have already been created for numerous multicomponent systems, including U-Mo [51], Si-Al-Au [52] and Fe-Cr-H [53].…”

Section: Potential Development Detailsmentioning

confidence: 99%

“…Optimization of the potential functions was carried out using the potfit code [54,55]. The development details are the same as in our previous works [52,53,49]. The data describing the reference structures for the fitting were generated with DFT, using the VASP code [56] (version 5.4.4).…”

Section: Potential Development Detailsmentioning

confidence: 99%

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Starikov,

Grigorev,

Olsson

2024

Computational Materials Science

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“…除了采用第一性原理方法对单晶体的力学性能和成键性质进行模拟之外, 还采用分子动力学模拟方法对不同元素构成的多晶体系进行介观尺度的模拟. 模拟采用LAMMPS [15] 软件进行, 多晶体模型采用SPaMD Studio软件 [16] 构建. 应用不同的势函数模拟不同体系及不同种类原子间的相互作用.…”

Section: 分子动力学模型和计算方法unclassified

First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels

Hu,

Li,

Zhang

2024

Acta Phys. Sin.

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High-pressure gaseous hydrogen storage is an important way of hydrogen energy storage and transport at present, while high-strength steel material is one of the main materials used for hydrogen storage vessels. However, their internal doping elements and inherent defects often lead to a decrease in their mechanical properties, which reduces the pressure-bearing capacity and storage life of the vessel. At present, the influence mechanism of doping elements on the mechanical properties of high-strength steels is still unclear. This paper, therefore, applies a first-principles approach to study the influence of elemental doping (Cr, Mn, Mo, As, Sb, Bi, Sn, Pb) on the mechanical properties of Fe single crystals and Fe-C systems. Results show that Mn doping among the above elements increases the elastic modulus, bulk modulus and shear modulus compared with that of pure Fe, while the remaining elements decrease them, with the non-transition metal elements having a greater effect on the three moduli than the transition metal elements. Electronic structure analysis shows that the transition metal elements have better compatibility with the Fe lattice. Molecular dynamics results further show that the injection of H atoms significantly disrupts the lattice ordering of the Fe polycrystalline doped system with C, Cr, and Mn elements, while the doping of Cr elements can significantly enhance the dislocation density of the system. In summary, this paper explores the effects of doping elements on the mechanical properties of single-crystal and polycrystalline Fe, which is of strong guiding significance for the mechanistic study of the effects of doping and defects on the strength of Fe-based materials.

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Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system

Cited by 6 publications

References 122 publications

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb

Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels

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