عنوان

Accurate force field for molybdenum by machine learning large materials data

شماره

LA5t96h307

عنوان اصلي

Accurate force field for molybdenum by machine learning large materials data

نام عام مواد

[Article]

نام نخستين پديدآور

Chen, CDeng, ZTran, RTang, HChu, IHOng, SP

متن يادداشت

© 2017 American Physical Society. In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces, and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large and long-time scale simulations.

تاريخ نشر

2017

عنوان

Lawrence Berkeley National Laboratory

نام الکترونيکي

نوع ماده

[Article]

کد کاربرگه

277866

سطح دسترسي

a

تكميل شده

Y