原子模型

In this article, optical and electronic properties of ZnO doped by Al are studied based on DPT theory. Correlation energy of electron exchange is combined with GGA in the form of PW91. The elements doped by replacement and inside of ZnO are calculated. The lattice and electronic structure properties of these models are calculated and compared with the experiments and previous theoretical works.

采用基于密度泛函理论的总体能量平面波超软赝势法，电子交换关联能结合广义梯度近似PW9l形式，对Al原子不同掺杂位置的ZnO超原胞进行了几何优化，计算分析了晶体结构参数及掺杂模型的电子结构。

The ternary microscopic phase-field is used in simulating the temperature effects on the precipitation behavior of Ni75Al6Cr19 alloy through atomic pictures and volume fraction.

基于三元微观相场动力学模型，结合原子图像和体积分数等手段模拟了Ni75Al6Cr19合金在不同温度下的沉淀行为。

A noteworthy one is that we have obtained the Fukui function and local softness of πbond region for the first time, only by which we can explain and predict theregioselecitivity of Diels-Alder reaction etc.

可见原子-键电负性均衡方法中的σπ模型不仅具有简便易行的优点，而且得到的各种反应标度或稳定性指标具有计算简便、概念直观、易于使用等特点。

In the United States, chronic alcoholism and hepatitis C are the most common ones.

在美国，慢性酒精中毒，肝炎是最常见的。

If you have any questions, you can contact me anytime.

如果有任何问题，你可以随时联系我。