论文标题
键计数模型，用于准确预测BCC固体溶液的晶格参数
A bond counting model for accurate prediction of lattice parameter of bcc solid solution alloys
论文作者
论文摘要
晶格参数是高熵合金（HEA）设计中的重要材料特征。 Vegards定律通常用于估计晶格参数，但由于无法考虑可能影响原子体积的电荷转移，因此对于金属合金而言通常不准确。本研究使用Ab Initiber模拟来计算B2金属间化合物中不同元素原子之间的键长，然后将其与键计数模型结合在一起，以产生模型，以估算耐火BCC HEAS的晶格参数。使用SuperCell方法对模型进行了测试，该方法对各种随机固体溶液HEAS进行了建模。提出的模型产生的晶格参数具有优于Vegards Law的晶格参数，而无需大量的DFT计算或拟合参数。所提出的模型具有0.006埃的根平方误差（RMSE），这是Vegards Law RMSE（0.012 Angstrom）的一半。
Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for metal alloys due to an inability to account for charge transfer which can affect atomic volumes. The present study used ab initio simulation to calculate bond lengths between atoms of dissimilar elements in B2 intermetallic compounds which was then combined with a bond counting model to produce a model to estimate the lattice parameters of Refractory BCC HEAS. The model was tested using a supercell method which modeled various random solid solution HEAs. The proposed model produced lattice parameters with superior accuracy to Vegards Law without the need for large DFT calculations or fitting parameters. The proposed model had a root mean squared error (RMSE) of 0.006 Angstroms which is half that of Vegards Law RMSE (0.012 Angstrom).
